CAS-4083-64-1

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BUILDING BLOCK

1 Suppliers, 1 End Use APIs, 16 Related Intermediates

1 Suppliers
1 End Use APIs
16 Related Intermediates

Chemistry

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Also known as: 4083-64-1, P-toluenesulfonyl isocyanate, 4-methylbenzenesulfonyl isocyanate, P-toluenesulphonyl isocyanate, Benzenesulfonyl isocyanate, 4-methyl-, 4-methyl-n-(oxomethylidene)benzenesulfonamide

Molecular Formula

C₈H₇NO₃S

Molecular Weight

197.21 g/mol

InChI Key

VLJQDHDVZJXNQL-UHFFFAOYSA-N

FDA UNII

H9004FJX6V

1 2D Structure

CAS 4083-64-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-methyl-N-(oxomethylidene)benzenesulfonamide

2.1.2 InChI

InChI=1S/C8H7NO3S/c1-7-2-4-8(5-3-7)13(11,12)9-6-10/h2-5H,1H3

2.1.3 InChI Key

VLJQDHDVZJXNQL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

H9004FJX6V

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 4083-64-1

2. P-toluenesulfonyl Isocyanate

3. 4-methylbenzenesulfonyl Isocyanate

4. P-toluenesulphonyl Isocyanate

5. Benzenesulfonyl Isocyanate, 4-methyl-

6. 4-methyl-n-(oxomethylidene)benzenesulfonamide

7. P-toluenesulfonic Acid, Anhydride With Isocyanic Acid

8. P-tolylsulfonyl Isocyanate

9. P-toluenesulfonylisocyanate

10. Ptsi

11. Einecs 223-810-8

12. P-tosyl Isocyanate

13. P-toluene Sulfonyl Isocyanate

14. Dsstox_cid_7558

15. 4-toluenesulfonyl Isocyanate

16. Dsstox_rid_78504

17. Dsstox_gsid_27558

18. H9004fjx6v

19. P-methylphenylsulfonyl Isocyanate

20. 4-methylphenylsulfonyl Isocyanate

21. 4-methylbenzene-1-sulphonyl Isocyanate

22. Tosylisocyanate

23. Cas-4083-64-1

24. Unii-h9004fjx6v

25. Tosnco

26. (4-methylphenyl)sulfonylisocyanate

27. Tsnco

28. 4-methylbenzene-1-sulfonyl Isocyanate

29. P-tolylsulfonyl-isocyanate

30. Sulfone, Isocyanato Tolyl

31. P-toluenesulphonylisocyanate

32. P-toluensulfonyl Isocyanate

33. Ec 223-810-8

34. P-toluene Sulfonylisocyanate

35. P-toluene-sulfonyl Isocyanate

36. Para-toluenesulfonylisocyanate

37. Schembl22302

38. 4-isocyanatosulphonyltoluene,

39. P-toluene Sulphonyl Isocyanate

40. Para-toluene Sulfonylisocyanate

41. 4-toluene-sulphonyl Isocyanate

42. Chembl1879981

43. Dtxsid1027558

44. Vljqdhdvzjxnql-uhfffaoysa-

45. 4-methylphenylsulphonyl Isocyanate

46. Zinc164727

47. 4-methyl-benzenesulfonyl Isocyanate

48. P-toluenesulfonyl Isocyanate, 96%

49. Amy23367

50. Tox21_201698

51. Tox21_303136

52. Bbl011351

53. Mfcd00002030

54. Stl146441

55. Akos000119298

56. Ncgc00164078-01

57. Ncgc00164078-02

58. Ncgc00257105-01

59. Ncgc00259247-01

60. P-methylbenzenesulfonyl Isocyanate

61. Ps-10276

62. Db-049668

63. Ft-0635118

64. T0998

65. 4-methyl-n-(oxo-methylene)-benzenesulfonamide

66. E76074

67. A937481

68. J-524974

69. Q27279783

70. F0001-1154

71. Isocyanic Acid, Anhydride With P-toluenesulfonic Acid

72. P-toluenesulfonyl Isocyanate, For Hplc Derivatization, >=98.0% (hplc)

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₈H₇NO₃S
Molecular Weight	197.21 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	197.01466426 g/mol
Monoisotopic Mass	197.01466426 g/mol
Topological Polar Surface Area	72 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	303
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