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    (5R-Cis)-Toluene-4-Sulfonic Acid 5-(2,4-Difluorophenyl)-5-(1H-1,2,4-Triazol-1-Yl)Methyltetrahydrofuran-3-Ylmethyl Ester

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    (5R-Cis)-Toluene-4-Sulfonic Acid 5-(2,4-Difluorophenyl)-5-(1H-1,2,4-Triazol-1-Yl)Methyltetrahydrofuran-3-Ylmethyl Ester
    Also known as: 149809-43-8, Ldy4qzp8pb, [(3s,5r)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate, ((3s,5r)-5-((1h-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)-tetrahydrofuran-3-yl)methyl 4-methylbenzenesulfonate, ((3s,5r)-5-((1h-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methyl 4-methylbenzenesulfonate, 2,5-anhydro-1,3,4-trideoxy-2-c-(2,4-difluorophenyl)-4-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-1-(1h-1,2,4-triazol-1-yl)-d-threo-pentitol
    Molecular Formula
    C21H21F2N3O4S
    Molecular Weight
    449.5  g/mol
    InChI Key
    DFWVLCJRFGIRAK-KKSFZXQISA-N
    FDA UNII
    LDY4QZP8PB
    1 2D Structure

    (5R-Cis)-Toluene-4-Sulfonic Acid 5-(2,4-Difluorophenyl)-5-(1H-1,2,4-Triazol-1-Yl)Methyltetrahydrofuran-3-Ylmethyl Ester

    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-methylbenzenesulfonate
    2.1.2 InChI
    InChI=1S/C21H21F2N3O4S/c1-15-2-5-18(6-3-15)31(27,28)30-11-16-9-21(29-10-16,12-26-14-24-13-25-26)19-7-4-17(22)8-20(19)23/h2-8,13-14,16H,9-12H2,1H3/t16-,21-/m0/s1
    2.1.3 InChI Key
    DFWVLCJRFGIRAK-KKSFZXQISA-N
    2.1.4 Canonical SMILES
    CC1=CC=C(C=C1)S(=O)(=O)OCC2CC(OC2)(CN3C=NC=N3)C4=C(C=C(C=C4)F)F
    2.1.5 Isomeric SMILES
    CC1=CC=C(C=C1)S(=O)(=O)OC[C@H]2C[C@](OC2)(CN3C=NC=N3)C4=C(C=C(C=C4)F)F
    2.2 Other Identifiers
    2.2.1 UNII
    LDY4QZP8PB
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 149809-43-8

    2. Ldy4qzp8pb

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

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

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

    6. 2,5-anhydro-1,3,4-trideoxy-2-c-(2,4-difluorophenyl)-4-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-1-(1h-1,2,4-triazol-1-yl)-d-threo-pentitol

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

    8. ((3r,5r)-5-((1h-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methyl 4-methylbenzenesulfonate

    9. (5r-cis)-toluene-4-sulfonic Acid 5-(2,4-difluorophenyl)-5-[1,2,4]triazol-1-ylmethyltetrahydrofuran-3-ylmethyl Ester

    10. (5r-cis)-toluene-4-sulfonic Acid 5-(2,4-difluorophenyl)-5-[1,2,4]triazol-1-ylmethyltetrahydrofuran-3

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

    12. 2,5-anhydro-1,3,4-trideoxy-2-c-(2,4-difluorophenyl)-4-((((4-methylphenyl)sulfonyl)oxy)methyl)-1-(1h-1,2,4-triazol-1-yl)-d-threo-pentitol

    13. Unii-ldy4qzp8pb

    14. Schembl12067228

    15. Dtxsid70447488

    16. (3s,5r)-5-(2,4-difluorophenyl)-5-[(1h-1,2,4-triazol-1-yl)methyl]oxolan-3-ylmethyl P-toluenesulfonate

    17. Cs-m2899

    18. P-toluenesulfonic Acid (3s,5r)-5-(2,4-difluorophenyl)-5-[(1h-1,2,4-triazol-1-yl)methyl]oxolan-3-ylmethyl Ester

    19. Mfcd27920559

    20. Zinc44460315

    21. Akos025402355

    22. Ac-8330

    23. As-47912

    24. Cid 10895629

    25. 1-ylmethyltetrahydrofuran-3-ylmethyl Ester

    26. D4537

    27. F16788

    28. J-501622

    29. (5r-cis)-toluene-4-sulfonic Acid 5-(2,4-difluorophenyl)-5-[1,2,4]triazol-

    30. ((3s,5r)-5-((1h-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluoro Phenyl)tetrahydrofuran-3-yl)methyl 4-methylbenzenesulfonate

    31. ((3s,5r)-5-((1h-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methyl-4-methylbenzenesulfonate

    32. {(3s,5r)-5-(2,4-difluorophenyl)-5-[(1h-1,2,4-triazol-1-yl)methyl]tetrahydrofuran-3-yl}methyl 4-methylbenzenesulfonate

    33. 2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-4-{[(4-methylbenzene-1-sulfonyl)oxy]methyl}-1-(1h-1,2,4-triazol-1-yl)-d-threo-pentitol

    34. P-toluenesulfonic Acid [5-(2,4-difluorophenyl)-5beta-(1h-1,2,4-triazol-1-ylmethyl)tetrahydrofuran]-3beta-ylmethyl Ester

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 449.5 g/mol
    Molecular Formula C21H21F2N3O4S
    XLogP33.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count7
    Exact Mass449.12208366 g/mol
    Monoisotopic Mass449.12208366 g/mol
    Topological Polar Surface Area91.7 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity701
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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