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    CAS 4083-64-1
    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 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
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