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    CAS 5399-63-3

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 5399-63-3, 4-sulfobenzoic acid monopotassium salt, 4-sulfobenzoic acid potassium salt, Potassium 4-carboxybenzene-1-sulfonate, Mfcd00007509, Potassium hydrogen 4-sulphonatobenzoate
    Molecular Formula
    C7H5KO5S
    Molecular Weight
    240.28  g/mol
    InChI Key
    PXRJBUPXKDXDLG-UHFFFAOYSA-M
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    potassium;4-carboxybenzenesulfonate
    2.1.2 InChI
    InChI=1S/C7H6O5S.K/c8-7(9)5-1-3-6(4-2-5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);/q;+1/p-1
    2.1.3 InChI Key
    PXRJBUPXKDXDLG-UHFFFAOYSA-M
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1C(=O)O)S(=O)(=O)[O-].[K+]
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. 4-sulfobenzoic Acid

    2. 4-sulfobenzoic Acid, Calcium (2:1) Salt

    3. 4-sulfobenzoic Acid, Magnesium (2:1) Salt

    4. 4-sulfobenzoic Acid, Monoammonium Salt

    5. 4-sulfobenzoic Acid, Monopotassium Salt

    6. 4-sulfobenzoic Acid, Monosodium Salt

    7. 4-sulfobenzoic Acid, Potassium Salt

    8. 4-sulfobenzoic Acid, Sodium Salt

    9. Para-sulfobenzoic Acid

    10. Para-sulphobenzoic Acid

    2.2.2 Depositor-Supplied Synonyms

    1. 5399-63-3

    2. 4-sulfobenzoic Acid Monopotassium Salt

    3. 4-sulfobenzoic Acid Potassium Salt

    4. Potassium 4-carboxybenzene-1-sulfonate

    5. Mfcd00007509

    6. Potassium Hydrogen 4-sulphonatobenzoate

    7. 4-sulfobenzoicacidmonopotassiumsalt

    8. Benzoic Acid, 4-sulfo-, Monopotassium Salt

    9. Potassium;4-carboxybenzenesulfonate

    10. Monopotassium 4-sulfobenzoate; 4-sulfobenzoic Acid Monopotassium Salt; P-sulfobenzoic Acid Monopotassium Salt; Potassium 4-sulfobenzoate

    11. Benzoic Acid, P-(potassium Sulfo)-

    12. Schembl11743464

    13. 4-sulfobenzoic Acid, Potassium Salt

    14. Akos015889259

    15. As-62198

    16. Benzoic Acid, P-sulfo-, S-potassium Salt

    17. H11896

    18. En300-1266273

    2.3 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 240.28 g/mol
    Molecular Formula C7H5KO5S
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area103
    Heavy Atom Count14
    Formal Charge0
    Complexity286
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2