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    CAS 71675-87-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 71675-87-1, 4-amino-5-ethylsulfonyl-2-methoxybenzoic acid, 2-methoxy-4-amino-5-ethylsulfonylbenzoic acid, 4-amino-5-(ethylsulphonyl)-o-anisic acid, 4-amino-5-(ethanesulfonyl)-2-methoxybenzoic acid, Benzoic acid, 4-amino-5-(ethylsulfonyl)-2-methoxy-
    Molecular Formula
    C10H13NO5S
    Molecular Weight
    259.28  g/mol
    InChI Key
    OJVNCXHGGYYOPH-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-amino-5-ethylsulfonyl-2-methoxybenzoic acid
    2.1.2 InChI
    InChI=1S/C10H13NO5S/c1-3-17(14,15)9-4-6(10(12)13)8(16-2)5-7(9)11/h4-5H,3,11H2,1-2H3,(H,12,13)
    2.1.3 InChI Key
    OJVNCXHGGYYOPH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCS(=O)(=O)C1=C(C=C(C(=C1)C(=O)O)OC)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 71675-87-1

    2. 4-amino-5-ethylsulfonyl-2-methoxybenzoic Acid

    3. 2-methoxy-4-amino-5-ethylsulfonylbenzoic Acid

    4. 4-amino-5-(ethylsulphonyl)-o-anisic Acid

    5. 4-amino-5-(ethanesulfonyl)-2-methoxybenzoic Acid

    6. Benzoic Acid, 4-amino-5-(ethylsulfonyl)-2-methoxy-

    7. 4-amino-5-(ethyl Sulfonyl)-2-methoxybenzoic Acid

    8. Mfcd04973619

    9. Amisulpride Impurity (2-methoxy-4-amino-5-ethylsulfonylbenzoic Acid)

    10. 4-amino-5-(ethylsulphonyl)-2-methoxybenzoic Acid

    11. Einecs 275-833-8

    12. Ec 275-833-8

    13. 4-amino-5-(ethylsulfonyl)-2-methoxybenzoicacid

    14. Schembl3313702

    15. Dtxsid80992277

    16. Act00963

    17. Albb-006392

    18. Amy40446

    19. Bcp22957

    20. Cs-m1894

    21. Zinc2540786

    22. Stk503889

    23. Akos005171595

    24. Ac-6121

    25. Gs-3369

    26. S11440

    27. Sy042620

    28. Db-006646

    29. Ft-0641361

    30. 2-methoxy-4-amino-5-ethylsulphonylbenzoic Acid

    31. 2-methoxy-4-amino-5-ethysulfonyl Benzoic Acid

    32. 2-methoxy-4-amino-5-ethylsulphonyl Benzoic Acid

    33. 4-azanyl-5-ethylsulfonyl-2-methoxy-benzoic Acid

    34. 4-amino-5-(ethylsulfonyl)-2-methoxy Benzoic Acid

    35. 675a871

    36. A837283

    37. A1-01727

    38. W-104510

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 259.28 g/mol
    Molecular Formula C10H13NO5S
    XLogP31.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass259.05144369 g/mol
    Monoisotopic Mass259.05144369 g/mol
    Topological Polar Surface Area115 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity375
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1