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    CAS 84449-65-0

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 84449-65-0, [4-(6-methylsulfonyloxy-1-benzothiophen-2-yl)phenyl] methanesulfonate, 4-(6-(methylsulfonyloxy)benzo[b]thiophen-2-yl)phenyl methanesulfonate, 2-[4-[(methylsulfonyl)oxy]phenyl]-benzo[b]thiophene-6-ol 6-methanesulfonate, 4-(6-methylsulfonyloxybenzothiophen-2-yl)phenyl methanesulfonate, 4-(6-(methylsulfonyloxy)benzo(b)thiophen-2-yl)phenyl methanesulfonate
    Molecular Formula
    C16H14O6S3
    Molecular Weight
    398.5  g/mol
    InChI Key
    OPKQAMCWGICRGH-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [4-(6-methylsulfonyloxy-1-benzothiophen-2-yl)phenyl] methanesulfonate
    2.1.2 InChI
    InChI=1S/C16H14O6S3/c1-24(17,18)21-13-6-3-11(4-7-13)15-9-12-5-8-14(10-16(12)23-15)22-25(2,19)20/h3-10H,1-2H3
    2.1.3 InChI Key
    OPKQAMCWGICRGH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CS(=O)(=O)OC1=CC=C(C=C1)C2=CC3=C(S2)C=C(C=C3)OS(=O)(=O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 84449-65-0

    2. [4-(6-methylsulfonyloxy-1-benzothiophen-2-yl)phenyl] Methanesulfonate

    3. 4-(6-(methylsulfonyloxy)benzo[b]thiophen-2-yl)phenyl Methanesulfonate

    4. 2-[4-[(methylsulfonyl)oxy]phenyl]-benzo[b]thiophene-6-ol 6-methanesulfonate

    5. 4-(6-methylsulfonyloxybenzothiophen-2-yl)phenyl Methanesulfonate

    6. 4-(6-(methylsulfonyloxy)benzo(b)thiophen-2-yl)phenyl Methanesulfonate

    7. Raloxifene Impurity 3

    8. Ec 806-588-2

    9. Schembl6837014

    10. Dtxsid50534769

    11. 4-(6-((methylsulfonyl)oxy)benzo[b]thiophen-2-yl)phenylmethanesulfonate

    12. Mfcd16620994

    13. Zinc39473703

    14. 4-{6-[(methanesulfonyl)oxy]-1-benzothiophen-2-yl}phenyl Methanesulfonate

    15. Ds-3708

    16. Cs-0210889

    17. Ft-0727819

    18. F16084

    19. A916151

    20. 2-(4-hydroxyphenyl)benzo[b]thiophen-6-ol Bimesylate

    21. 6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)benzo[b]thiophene

    22. 2-[4-[methylsulfonyloxy]phenyl]-benzo[b]thiophene-6-ol 6-methanesulfonate

    23. 6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-benzo[b]thiophene

    24. Methanesulfonic Acid 2-[4-(methylsulfonyloxy)phenyl]benzo[b]thiophene-6-yl Ester

    25. 2-[4-[(methylsulfonyl)oxy]phenyl]benzo[b]thien-6-yl Methanesulfonate; 2-[4-[(methylsulfonyl)oxy]phenyl]-benzo[b]thiophene-6-ol Methanesulfonate; 4-(6-((methylsulfonyl)oxy)benzo[b]thiophen-2-yl)phenyl Methanesulfonate

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 398.5 g/mol
    Molecular Formula C16H14O6S3
    XLogP33.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count5
    Exact Mass397.99525168 g/mol
    Monoisotopic Mass397.99525168 g/mol
    Topological Polar Surface Area132 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity655
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1