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    CAS 175712-02-4

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 175712-02-4, [(3s,5r)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl 4-chlorobenzenesulfonate, D-threo-pentitol, 2,5-anhydro-4-[[[(4-chlorophenyl)sulfonyl]oxy]methyl]-1,3,4-trideoxy-2-c-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)-, Ks-00000srd, Schembl20917659, Dtxsid301101715
    Molecular Formula
    C20H18ClF2N3O4S
    Molecular Weight
    469.9  g/mol
    InChI Key
    WUPORSBDFSRGHD-XOBRGWDASA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl 4-chlorobenzenesulfonate
    2.1.2 InChI
    InChI=1S/C20H18ClF2N3O4S/c21-15-1-4-17(5-2-15)31(27,28)30-10-14-8-20(29-9-14,11-26-13-24-12-25-26)18-6-3-16(22)7-19(18)23/h1-7,12-14H,8-11H2/t14-,20-/m0/s1
    2.1.3 InChI Key
    WUPORSBDFSRGHD-XOBRGWDASA-N
    2.1.4 Canonical SMILES
    C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)F)F)COS(=O)(=O)C4=CC=C(C=C4)Cl
    2.1.5 Isomeric SMILES
    C1[C@@H](CO[C@@]1(CN2C=NC=N2)C3=C(C=C(C=C3)F)F)COS(=O)(=O)C4=CC=C(C=C4)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 175712-02-4

    2. [(3s,5r)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl 4-chlorobenzenesulfonate

    3. D-threo-pentitol, 2,5-anhydro-4-[[[(4-chlorophenyl)sulfonyl]oxy]methyl]-1,3,4-trideoxy-2-c-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)-

    4. Ks-00000srd

    5. Schembl20917659

    6. Dtxsid301101715

    7. Amy14830

    8. Mfcd28009665

    9. Zinc140123859

    10. [(3s,5r)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)tetrahydrofuran-3-yl]methyl 4-chlorobenzenesulfonate

    11. Ds-11496

    12. Cs-0157409

    13. C73349

    14. A911618

    15. ((3s,5r)-5-((1h-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methyl4-chlorobenzenesulfonate

    16. 2,5-anhydro-4-[[[(4-chlorophenyl)sulfonyl]oxy]methyl]-1,3,4-trideoxy-2-c-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)-d-threo-pentitol

    17. 4-chlorobenzenesulfonic Acid [(3s)-5alpha-(2,4-difluorophenyl)-5-(1h-1,2,4-triazole-1-ylmethyl)tetrahydrofuran-3beta-yl]methyl Ester

    2.3 Create Date
    2010-07-06
    3 Chemical and Physical Properties
    Molecular Weight 469.9 g/mol
    Molecular Formula C20H18ClF2N3O4S
    XLogP33.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count7
    Exact Mass469.0674613 g/mol
    Monoisotopic Mass469.0674613 g/mol
    Topological Polar Surface Area91.7 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity707
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1