Please Wait
Applying Filters...
Menu
Xls
2D Structure
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

2D Structure

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 Weight 197.21 g/mol
Molecular Formula C8H7NO3S
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass197.01466426 g/mol
Monoisotopic Mass197.01466426 g/mol
Topological Polar Surface Area72 Ų
Heavy Atom Count13
Formal Charge0
Complexity303
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1