DTXCID406701

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Chemistry

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Also known as: 4-methylbenzenesulfonic acid, 104-15-4, 4-toluenesulfonic acid, P-toluenesulphonic acid, Toluene-4-sulfonic acid, Tosic acid

Molecular Formula

C₇H₈O₃S

Molecular Weight

172.20 g/mol

InChI Key

JOXIMZWYDAKGHI-UHFFFAOYSA-N

FDA UNII

QGV5ZG5741

1 2D Structure

DTXCID406701

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-methylbenzenesulfonic acid

2.1.2 InChI

InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)

2.1.3 InChI Key

JOXIMZWYDAKGHI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)O

2.2 Other Identifiers

2.2.1 UNII

QGV5ZG5741

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-toluene Sulfonate

2. 4-toluenesulfonic Acid

3. 4-toluenesulfonic Acid Ammonium Salt

4. 4-toluenesulfonic Acid Monohydrate

5. 4-toluenesulfonic Acid, Calcium Salt

6. 4-toluenesulfonic Acid, Copper (2+) Salt

7. 4-toluenesulfonic Acid, Ion (1+)

8. 4-toluenesulfonic Acid, Lithium Salt

9. 4-toluenesulfonic Acid, Magnesium Salt

10. 4-toluenesulfonic Acid, Potassium Salt

11. 4-toluenesulfonic Acid, Rubidium Salt

12. 4-toluenesulfonic Acid, Silver (+1) Salt

13. 4-toluenesulfonic Acid, Sodium Salt

14. 4-toluenesulfonic Acid, Zinc Salt

15. P-toluene Sulfonate

16. P-toluene Sulphonic Acid

17. P-toluenesulfonate

18. P-toluenesulfonate Pyridinium

19. Para-toluene Sulfonate

20. Para-toluenesulfonic Acid

2.3.2 Depositor-Supplied Synonyms

1. 4-methylbenzenesulfonic Acid

2. 104-15-4

3. 4-toluenesulfonic Acid

4. P-toluenesulphonic Acid

5. Toluene-4-sulfonic Acid

6. Tosic Acid

7. P-tolylsulfonic Acid

8. Tosylic Acid

9. Toluenesulfonic Acid

10. P-methylbenzenesulfonic Acid

11. Benzenesulfonic Acid, 4-methyl-

12. P-methylphenylsulfonic Acid

13. Eltesol

14. P-toluenesulfonate

15. Methylbenzenesulfonic Acid

16. Cyclophil P T S A

17. Ar-toluenesulfonic Acid

18. P-toluolenesulfonic Acid

19. Para-toluene Sulfonate

20. Toluene Sulfonic Acid

21. Toluene-4-sulphonic Acid

22. P-toluene Sulfonic Acid

23. Cyzac 4040

24. Kyselina P-toluenesulfonova

25. Ptsa

26. Nacure 1040

27. Manro Ptsa 65 E

28. Manro Ptsa 65 H

29. Tsa-hp

30. Tsa-mh

31. Benzenesulfonic Acid, Methyl-

32. Manro Ptsa 65 Ls

33. P-toluene Sulfonate

34. Kyselina P-toluensulfonova

35. K-cure 1040

36. Toluen-4-sulfonsaeure

37. K-cure 040

38. Hsdb 2026

39. Toluene-p-sulfonate

40. Nsc 167068

41. P-toluene Sulphonic Acid

42. Para-toluenesulfonic Acid

43. Eltesol Tsx

44. Einecs 203-180-0

45. Unii-qgv5zg5741

46. Brn 0472690

47. P-toluensulfonic Acid

48. Qgv5zg5741

49. Dtxsid0026701

50. Chebi:27849

51. Ai3-26478

52. P-toluene-sulfonic Acid

53. Nsc-2167

54. Para-toluenesulphonic Acid

55. Activator-100t3

56. Taycatox-300

57. Nsc-167068

58. Dryer-900

59. Nacure-1040

60. 4-toluene Sulfonic Acid

61. Chembl541253

62. Cyzac-4040

63. Dtxcid406701

64. Tsa-95

65. 4-toluene-sulfonic Acid

66. Ec 203-180-0

67. 4-11-00-00241 (beilstein Handbook Reference)

68. Ad-3302w

69. Kc-1040

70. Tsoh

71. C-250

72. Wln: Wsqr D1

73. P-tsa

74. Toluenesulfonic Acid (van)

75. Tsu

76. Lisinopril Impurity B (ep Impurity)

77. Lisinopril Impurity B [ep Impurity]

78. 2(or 4)-toluenesulphonic Acid

79. Anastrozole Impurity F (ep Impurity)

80. Anastrozole Impurity F [ep Impurity]

81. P-toluenesulfonic Acid (ep Impurity)

82. P-toluenesulfonic Acid [ep Impurity]

83. Sultamicillin Impurity B (ep Impurity)

84. Sultamicillin Impurity B [ep Impurity]

85. Toluene-p-sulfonic Acid

86. Kyselina P-toluensulfonova [czech]

87. Kyselina P-toluenesulfonova [czech]

88. Paratoluene Sulphonic Acid

89. Para Toluene Sulfonic Acid

90. Tizanidine Hydrochloride Impurity I (ep Impurity)

91. Tizanidine Hydrochloride Impurity I [ep Impurity]

92. Tosicacid

93. 4-sulphotoluene

94. Ptsoh

95. Tosoh

96. P-toluenesulfonicacid

97. P-toluene Sulfonic Acid(monohydrate)

98. P-tsoh

99. Tos-oh

100. P-toluenesufonic Acid

101. 4-toluenesulfonicacid

102. P-toluene Sulfonicacid

103. P-toluene-sulfonicacid

104. P-toluensulphonic Acid

105. Paratoluensulfonic Acid

106. Ts-oh

107. P-toluen Sulfonic Acid

108. P-toluenesuiphonic Acid

109. P-toluenylsulfonic Acid

110. Paratoluenesulfonic Acid

111. 4-toluenesulphonic Acid

112. P -toluenesulfonic Acid

113. P- Toluenesulfonic Acid

114. P-tolu-enesulfonic Acid

115. P-toluyl Sulphonic Acid

116. Toluene P-sulfonic Acid

117. Para-toluensulfonic Acid

118. Rho-toluenesulfonic Acid

119. Paratoluenesulphonic Acid

120. P-toluene-sulphonic Acid

121. Toluene 4-sulfonic Acid

122. Toluene P-sulphonic Acid

123. Toluene-p-sulphonic Acid

124. Para Toluenesulfonic Acid

125. Paratoluene Sulfonic Acid

126. Paratoluene-sulfonic Acid

127. Schembl34

128. 4-toluene Sulphonic Acid

129. 4-toluene-sulphonic Acid

130. Rho-toluene Sulfonic Acid

131. Para Toluenesulphonic Acid

132. Para-toluene Sulfonic Acid

133. Para-toluene-sulfonic Acid

134. 4methylbenzenesulfonic Acid

135. 4-methylphenylsulfonic Acid

136. Para Toluene Sulphonic Acid

137. Para-toluene Sulphonic Acid

138. 4-methylphenylsulphonic Acid

139. Nciopen2_002932

140. Nciopen2_003096

141. 4-methylbenzenesulphonic Acid

142. 4-methyl-benzenesulfonic Acid

143. 4-methylbenzene Sulfonic Acid

144. 4-methylbenzene-sulfonic Acid

145. P-toluenesulfonic Acid (ptsa)

146. 4-methyl Benzene Sulfonic Acid

147. 4-methyl-benzene Sulphonic Acid

148. 4-methyl-benzene-sulphonic Acid

149. 4-methylbenzene-1-sulfonic Acid

150. Nsc2167

151. Pts-100

152. 4-toluenesulfinic Acid Sodium Salt

153. P-toluenesulfonic Acid [mi]

154. Tox21_202364

155. Ac-794

156. Bdbm50294029

157. Mfcd00064387

158. Nsc167068

159. Stl199173

160. Toluene Sulfonic Acid [inci]

161. Akos008966288

162. Am90497

163. At27303

164. Cs-w019626

165. Db03120

166. Ncgc00248146-01

167. Ncgc00248146-02

168. Ncgc00248146-03

169. Ncgc00259913-01

170. As-82150

171. Bp-31081

172. Cas-104-15-4

173. Sy011236

174. Ft-0648905

175. T0267

176. C06677

177. A800907

178. Ae-848/00887005

179. Q285878

180. Sr-01000944854

181. J-001117

182. Q-200514

183. Sr-01000944854-1

184. F1908-0079

185. Inchi=1/c7h8o3s/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5h,1h3,(h,8,9,10

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₈O₃S
Molecular Weight	172.20 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	62.8
Heavy Atom Count	11
Formal Charge	0
Complexity	206
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Drug and Medication Information

4.1 Therapeutic Uses

EXPTL USE: IT WAS EFFECTIVE AGAINST CHRONIC MYELOGENOUS LEUKEMIA IN HUMANS AND HAD LITTLE TOXIC EFFECTS ON BONE MARROW.

HIRANO M; 864-T(P-TOLUENESULFONATE); GAN TO KAGAKU RYOHO 6 (1): 183 (1979)

5 Pharmacology and Biochemistry

5.1 Absorption, Distribution and Excretion

PROBABLY EXCRETED AS P-TOLUENESULFONIC ACID. /FROM TABLE/

Patty, F. (ed.). Industrial Hygiene and Toxicology: Volume II: Toxicology. 2nd ed. New York: Interscience Publishers, 1963., p. 1841

FOLLOWING ORAL OR IP ADMIN, P-TOLUENESULFONATE WAS EVENLY DISTRIBUTED IN TISSUES, EXCEPT IN BRAIN & FAT TISSUES.

HIRAMO M; GAN TO KAGAKU RYOHO 6 (1): 183 (1979)

5.2 Metabolism/Metabolites

YIELDS 3-METHYLCATECHOL IN PSEUDOMONAS: FOCHT, DD & WILLIAMS, FD, CAN J MICROBIOL, 16, 309 (1970); YIELDS 4-METHYLCATECHOL IN PSEUDOMONAS: CAIN, RB & FARR, DR, BIOCHEM J. 106, 859 (1968). /FROM TABLE/

Goodwin, B.L. Handbook of Intermediary Metabolism of Aromatic Compounds. New York: Wiley, 1976., p. T-17

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