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    CAS 122111-11-9

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    2D Structure
    Also known as: 122111-11-9, 2-deoxy-2,2-difluoro-d-erythro-pentofuranose-3,5-dibenzoate-1-methanesulfonate, 12211-11-9, [(2r,3r)-3-benzoyloxy-4,4-difluoro-5-methylsulfonyloxyoxolan-2-yl]methyl benzoate, 2-deoxy-2,2-difluoro-d-ribofuranose-3,5-dibenzoate-1-methanesulfonate, 2-deoxy-2,2-difluoro-d-erythro-ribofuranose-3,5-dibenzoate 1-methanesulfonate
    Molecular Formula
    C20H18F2O8S
    Molecular Weight
    456.4  g/mol
    InChI Key
    LIAQHZDWFACWFK-QNRNLVPOSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2R,3R)-3-benzoyloxy-4,4-difluoro-5-methylsulfonyloxyoxolan-2-yl]methyl benzoate
    2.1.2 InChI
    InChI=1S/C20H18F2O8S/c1-31(25,26)30-19-20(21,22)16(29-18(24)14-10-6-3-7-11-14)15(28-19)12-27-17(23)13-8-4-2-5-9-13/h2-11,15-16,19H,12H2,1H3/t15-,16-,19?/m1/s1
    2.1.3 InChI Key
    LIAQHZDWFACWFK-QNRNLVPOSA-N
    2.1.4 Canonical SMILES
    CS(=O)(=O)OC1C(C(C(O1)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)(F)F
    2.1.5 Isomeric SMILES
    CS(=O)(=O)OC1C([C@@H]([C@H](O1)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)(F)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 122111-11-9

    2. 2-deoxy-2,2-difluoro-d-erythro-pentofuranose-3,5-dibenzoate-1-methanesulfonate

    3. 12211-11-9

    4. [(2r,3r)-3-benzoyloxy-4,4-difluoro-5-methylsulfonyloxyoxolan-2-yl]methyl Benzoate

    5. 2-deoxy-2,2-difluoro-d-ribofuranose-3,5-dibenzoate-1-methanesulfonate

    6. 2-deoxy-2,2-difluoro-d-erythro-ribofuranose-3,5-dibenzoate 1-methanesulfonate

    7. 134877-42-2

    8. 134877-43-3

    9. 3,5-di-o-benzoyl-2-deoxy-2,2-difluoro-1-o-methanesulfonyl-d-ribofuranoside

    10. 2-deoxy-2,2-difluoro-3,5-o-dibenzoylribose Mesylate

    11. Schembl3075393

    12. Amy22050

    13. Mfcd09842850

    14. Akos015900607

    15. Cs-w006818

    16. D-erythro-pentofuranose, 2-deoxy-2,2-difluoro-, 3,5-dibenzoate1-methanesulfonate

    17. Ds-13415

    18. D83165

    19. 111e119

    20. A804846

    21. 2-deoxy-2,2-difluoro-3,5-dibenzoyl-d-ribofuranose-1-methanesulfonate

    22. D-erythro-pentofuranose, 2-deoxy-2,2-difluoro-, 3,5-dibenzoate 1-methanesulfonate

    23. D-erythro-pentofuranose,2-deoxy-2,2-difluoro-,3,5-dibenzoate1-methanesulfonate

    24. ((2r,3r)-3-(benzoyloxy)-4,4-difluoro-5-((methylsulfonyl)oxy)tetrahydrofuran-2-yl)methylbenzoate

    25. ((2r,3r)-3-(benzoyloxy)-4,4-difluoro-5-(methylsulfonyloxy)tetrahydrofuran-2-yl)methyl Benzoate

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 456.4 g/mol
    Molecular Formula C20H18F2O8S
    XLogP33.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count9
    Exact Mass456.06904503 g/mol
    Monoisotopic Mass456.06904503 g/mol
    Topological Polar Surface Area114 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity739
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1