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    Chemistry

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    Also known as: 2136287-65-3, 3,4-difluoro-2-((phenylthio)methyl)benzoicacid, 3,4-difluoro-2-[(phenylthio)methyl]benzoic acid, Schembl20924693, Wlz3560, Mfcd31706270
    Molecular Formula
    C14H10F2O2S
    Molecular Weight
    280.29  g/mol
    InChI Key
    YLPPWUHTBLHWOM-UHFFFAOYSA-N
    CAS 2136287-65-3
    1 2D Structure

    CAS 2136287-65-3

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3,4-difluoro-2-(phenylsulfanylmethyl)benzoic acid
    2.1.2 InChI
    InChI=1S/C14H10F2O2S/c15-12-7-6-10(14(17)18)11(13(12)16)8-19-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18)
    2.1.3 InChI Key
    YLPPWUHTBLHWOM-UHFFFAOYSA-N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 2136287-65-3

    2. 3,4-difluoro-2-((phenylthio)methyl)benzoicacid

    3. 3,4-difluoro-2-[(phenylthio)methyl]benzoic Acid

    4. Schembl20924693

    5. Wlz3560

    6. Mfcd31706270

    7. Akos037651080

    8. Cs-15829

    9. Sy347284

    10. Db-394117

    11. Cs-0047622

    12. D72892

    13. 3,4-difluoro-2-(phenylsulfanylmethyl)benzoic Acid

    14. 3,4-difluoro-2-[(phenylsulfanyl)methyl]benzoic Acid

    2.3 Create Date
    2018-04-09
    3 Chemical and Physical Properties
    Molecular Weight 280.29 g/mol
    Molecular Formula C14H10F2O2S
    XLogP33.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count4
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area62.6
    Heavy Atom Count19
    Formal Charge0
    Complexity308
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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