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    Chemistry

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    Also known as: Benzo[d]thiazole-6-sulfonic acid, 145708-16-3, 6-benzothiazolesulfonic acid, Benzo[d]thiazole-6-sulfonicacid, Benzothiazole-6-sulfonic acid, Benzothiazoline-6-sulfonic acid
    Molecular Formula
    C7H5NO3S2
    Molecular Weight
    215.3  g/mol
    InChI Key
    UGDMYHVETQRVGB-UHFFFAOYSA-N
    CAS 145708-16-3
    1 2D Structure

    CAS 145708-16-3

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1,3-benzothiazole-6-sulfonic acid
    2.1.2 InChI
    InChI=1S/C7H5NO3S2/c9-13(10,11)5-1-2-6-7(3-5)12-4-8-6/h1-4H,(H,9,10,11)
    2.1.3 InChI Key
    UGDMYHVETQRVGB-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC2=C(C=C1S(=O)(=O)O)SC=N2
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Benzo[d]thiazole-6-sulfonic Acid

    2. 145708-16-3

    3. 6-benzothiazolesulfonic Acid

    4. Benzo[d]thiazole-6-sulfonicacid

    5. Benzothiazole-6-sulfonic Acid

    6. Benzothiazoline-6-sulfonic Acid

    7. Schembl1144922

    8. Dtxsid20559803

    9. Ugdmyhvetqrvgb-uhfffaoysa-n

    10. Vfa70816

    11. Mfcd18451885

    12. Akos016846108

    13. Bs-15799

    14. D82668

    15. En300-7501641

    16. Q27458254

    17. Z1269222703

    2.3 Create Date
    2007-02-09
    3 Chemical and Physical Properties
    Molecular Weight 215.3 g/mol
    Molecular Formula C7H5NO3S2
    XLogP30.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count1
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area104
    Heavy Atom Count13
    Formal Charge0
    Complexity285
    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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