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    CAS 84449-85-4

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    2D Structure
    Also known as: 84449-85-4, [4-[6-methylsulfonyloxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] methanesulfonate;hydrochloride, Schembl1438899, Fawleufzzqaeda-uhfffaoysa-n, Ns00078464, 6-methanesulfonyloxy- 2-(4-methanesulfonyloxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene, hydrochloride
    Molecular Formula
    C30H32ClNO8S3
    Molecular Weight
    666.2  g/mol
    InChI Key
    FAWLEUFZZQAEDA-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [4-[6-methylsulfonyloxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] methanesulfonate;hydrochloride
    2.1.2 InChI
    InChI=1S/C30H31NO8S3.ClH/c1-41(33,34)38-24-12-8-22(9-13-24)30-28(26-15-14-25(20-27(26)40-30)39-42(2,35)36)29(32)21-6-10-23(11-7-21)37-19-18-31-16-4-3-5-17-31;/h6-15,20H,3-5,16-19H2,1-2H3;1H
    2.1.3 InChI Key
    FAWLEUFZZQAEDA-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CS(=O)(=O)OC1=CC=C(C=C1)C2=C(C3=C(S2)C=C(C=C3)OS(=O)(=O)C)C(=O)C4=CC=C(C=C4)OCCN5CCCCC5.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 84449-85-4

    2. [4-[6-methylsulfonyloxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] Methanesulfonate;hydrochloride

    3. Schembl1438899

    4. Fawleufzzqaeda-uhfffaoysa-n

    5. Ns00078464

    6. 6-methanesulfonyloxy- 2-(4-methanesulfonyloxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene, Hydrochloride

    7. 6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl) -3-[4-(2-piperidinoethoxy)-benzoyl]benzo[b]thiophene, Hydrochloride

    8. 6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-3-[4-(2-piperidinoethoxy) -benzoyl]benzo[b]thiophene, Hydrochloride

    9. 6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-3-[4-(2-piperidinoethoxy)-benzoyl]benzo [b]thiophene, Hydrochloride

    10. 6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-3-[4-(2-piperidinoethoxy)-benzoyl]benzo[b]thiophene, Hydrochloride

    11. 6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]-thiophene, Hydrochloride

    12. 6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-3-[4-(2-piperidinoethoxy)benzoyl]benzo[b]thiophene, Hydrochloride

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 666.2 g/mol
    Molecular Formula C30H32ClNO8S3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count11
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area161
    Heavy Atom Count43
    Formal Charge0
    Complexity1100
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2