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    CM-101

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    DIGITAL CONTENT

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    2D Structure
    Also known as: 1074-36-8, 4-sulfanylbenzoic acid, 4-mercaptobenzoate, Benzoic acid, 4-mercapto-, 4-mercapto-benzoic acid, 4-thiobenzoic acid
    Molecular Formula
    C7H6O2S
    Molecular Weight
    154.19  g/mol
    InChI Key
    LMJXSOYPAOSIPZ-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-sulfanylbenzoic acid
    2.1.2 InChI
    InChI=1S/C7H6O2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H,8,9)
    2.1.3 InChI Key
    LMJXSOYPAOSIPZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1C(=O)O)S
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. 4-mercaptobenzoate

    2. Para-mercaptobenzoate

    2.2.2 Depositor-Supplied Synonyms

    1. 1074-36-8

    2. 4-sulfanylbenzoic Acid

    3. 4-mercaptobenzoate

    4. Benzoic Acid, 4-mercapto-

    5. 4-mercapto-benzoic Acid

    6. 4-thiobenzoic Acid

    7. P-mercaptobenzoic Acid

    8. Mfcd00016617

    9. Benzoic Acid, P-mercapto-

    10. Para-mercaptobenzoate

    11. 4-mercapto Benzoic Acid

    12. 4-carboxythiophenol

    13. Paracarboxythiophenol

    14. Nsc 32022

    15. 4-carboxybenzenethiol

    16. 4-sulfanylbenzoic Acid #

    17. Schembl40593

    18. Chembl98938

    19. 4-mercaptobenzoic Acid, 99%

    20. 4-mercaptobenzenecarboxylic Acid

    21. Schembl18856223

    22. Lmjxsoypaosipz-uhfffaoysa-

    23. Dtxsid40148036

    24. Zinc396167

    25. Act01031

    26. Nsc32022

    27. Str03027

    28. Nsc-32022

    29. Akos009106886

    30. Cs-w018038

    31. Ps-4543

    32. 4-mercaptobenzoic Acid, Technical Grade

    33. Ac-15549

    34. Db-040755

    35. Ft-0618860

    36. M1294

    37. 4-mercaptobenzoic Acid, Technical Grade, 90%

    38. En300-26533

    39. Q-200488

    40. F2182-0142

    41. Z1270312062

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 154.19 g/mol
    Molecular Formula C7H6O2S
    XLogP32.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass154.00885060 g/mol
    Monoisotopic Mass154.00885060 g/mol
    Topological Polar Surface Area38.3 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity128
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1