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    CAS 1195768-19-4

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    CAS 1195768-19-4
    Also known as: 1195768-19-4, Methyl 3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorobenzoate, Methyl 3-((2,6-difluorophenyl)sulfonamido)-2-fluorobenzoate, Benzoic acid, 3-[[(2,6-difluorophenyl)sulfonyl]amino]-2-fluoro-, methyl ester, Schembl1127264, Dtxsid001139020
    Molecular Formula
    C14H10F3NO4S
    Molecular Weight
    345.30  g/mol
    InChI Key
    COSCWKICERLCEK-UHFFFAOYSA-N
    1 2D Structure

    CAS 1195768-19-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorobenzoate
    2.1.2 InChI
    InChI=1S/C14H10F3NO4S/c1-22-14(19)8-4-2-7-11(12(8)17)18-23(20,21)13-9(15)5-3-6-10(13)16/h2-7,18H,1H3
    2.1.3 InChI Key
    COSCWKICERLCEK-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC(=O)C1=C(C(=CC=C1)NS(=O)(=O)C2=C(C=CC=C2F)F)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1195768-19-4

    2. Methyl 3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorobenzoate

    3. Methyl 3-((2,6-difluorophenyl)sulfonamido)-2-fluorobenzoate

    4. Benzoic Acid, 3-[[(2,6-difluorophenyl)sulfonyl]amino]-2-fluoro-, Methyl Ester

    5. Schembl1127264

    6. Dtxsid001139020

    7. Amy30053

    8. Methyl 3-{[(2,6-difluorophenyl)sulfonyl]amino}-2-fluorobenzoate

    9. Methyl 3-{[(2,6-difluoropheyl)sulfonyl]amino}-2-fluorabenzoate

    10. Mfcd18447698

    11. Zinc95912911

    12. Akos024463628

    13. Ds-9827

    14. Cs-0150888

    15. F11967

    16. A892542

    17. Methyl3-(2,6-difluorophenylsulfonamido)-2-fluorobenzoate

    18. Methyl 3-(2,6-difluorobenzenesulfonamido)-2-fluorobenzoate

    2.3 Create Date
    2012-08-19
    3 Chemical and Physical Properties
    Molecular Weight 345.30 g/mol
    Molecular Formula C14H10F3NO4S
    XLogP32.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count5
    Exact Mass345.02826346 g/mol
    Monoisotopic Mass345.02826346 g/mol
    Topological Polar Surface Area80.8 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity515
    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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