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    CAS 96-75-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 96-75-3, 4-nitro-2-sulfoaniline, Benzenesulfonic acid, 2-amino-5-nitro-, 4-nitroaniline-2-sulfonic acid, P-nitroaniline-o-sulfonic acid, 2-amino-5-nitrobenzenesulphonic acid
    Molecular Formula
    C6H6N2O5S
    Molecular Weight
    218.19  g/mol
    InChI Key
    LTASFWDWBYFZQQ-UHFFFAOYSA-N
    FDA UNII
    S1VW6T6H7D
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-amino-5-nitrobenzenesulfonic acid
    2.1.2 InChI
    InChI=1S/C6H6N2O5S/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h1-3H,7H2,(H,11,12,13)
    2.1.3 InChI Key
    LTASFWDWBYFZQQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)N
    2.2 Other Identifiers
    2.2.1 UNII
    S1VW6T6H7D
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 96-75-3

    2. 4-nitro-2-sulfoaniline

    3. Benzenesulfonic Acid, 2-amino-5-nitro-

    4. 4-nitroaniline-2-sulfonic Acid

    5. P-nitroaniline-o-sulfonic Acid

    6. 2-amino-5-nitrobenzenesulphonic Acid

    7. P-nitroaniline-2-sulfonic Acid

    8. 2-amino-5-nitro-benzenesulfonic Acid

    9. S1vw6t6h7d

    10. P-nitroanilin-o-sulphonic Acid

    11. P-nitroaniline-o-sulphonic Acid

    12. Nsc-7540

    13. Nsc 7540

    14. Einecs 202-531-5

    15. Brn 2654142

    16. Ai3-50019

    17. P-nitroaniline-2-sulphonic Acid

    18. Nsc7540

    19. Wln: Wsqr Bz Enw

    20. Unii-s1vw6t6h7d

    21. Schembl67062

    22. 3-14-00-01902 (beilstein Handbook Reference)

    23. 4-nitroaniline-2-sulphonic Acid

    24. Dtxsid3059139

    25. Schembl11911276

    26. Chebi:66925

    27. 2-amino-5-nitrobenzenesulfonicacid

    28. Albb-025914

    29. Zinc4365812

    30. Mfcd00035755

    31. Akos015833507

    32. As-50040

    33. Db-027784

    34. Ft-0600311

    35. O10654

    36. 096n753

    37. A845632

    38. W-109363

    39. Q27135523

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 218.19 g/mol
    Molecular Formula C6H6N2O5S
    XLogP30.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count1
    Exact Mass217.99974247 g/mol
    Monoisotopic Mass217.99974247 g/mol
    Topological Polar Surface Area135 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity316
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1