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    Technical details about CAS 133099-09-9, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 133099-09-9

    BUILDING BLOCK

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    2D Structure
    Also known as: 133099-09-9, (s)-3-(1-cyano-1,1-diphenylmethyl)-1-tosylpyrrolidine, (s)-2,2-diphenyl-2-(1-tosylpyrrolidin-3-yl)acetonitrile, 2-[(3s)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile, (3s)-1-tosyl-alpha,alpha-diphenyl-3-pyrrolidineacetonitrile, 3-(s)-(+)-(1-cyano-1,1-diphenylmethyl)-1-tosylpyrrolidine
    Molecular Formula
    C25H24N2O2S
    Molecular Weight
    416.5  g/mol
    InChI Key
    XPQZNOFTICUMIN-HSZRJFAPSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile
    2.1.2 InChI
    InChI=1S/C25H24N2O2S/c1-20-12-14-24(15-13-20)30(28,29)27-17-16-23(18-27)25(19-26,21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,23H,16-18H2,1H3/t23-/m1/s1
    2.1.3 InChI Key
    XPQZNOFTICUMIN-HSZRJFAPSA-N
    2.1.4 Canonical SMILES
    CC1=CC=C(C=C1)S(=O)(=O)N2CCC(C2)C(C#N)(C3=CC=CC=C3)C4=CC=CC=C4
    2.1.5 Isomeric SMILES
    CC1=CC=C(C=C1)S(=O)(=O)N2CC[C@H](C2)C(C#N)(C3=CC=CC=C3)C4=CC=CC=C4
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 133099-09-9

    2. (s)-3-(1-cyano-1,1-diphenylmethyl)-1-tosylpyrrolidine

    3. (s)-2,2-diphenyl-2-(1-tosylpyrrolidin-3-yl)acetonitrile

    4. 2-[(3s)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile

    5. (3s)-1-tosyl-alpha,alpha-diphenyl-3-pyrrolidineacetonitrile

    6. 3-(s)-(+)-(1-cyano-1,1-diphenylmethyl)-1-tosylpyrrolidine

    7. Schembl3229344

    8. (s)-2,2-diphenyl-2-(1-tosyl-3-pyrrolidinyl)acetonitrile

    9. Dtxsid00628647

    10. Cs-m0900

    11. Mfcd11616859

    12. Zinc35653240

    13. Akos015895850

    14. Ac-8864

    15. Cs-13241

    16. F15228

    17. 099c099

    18. A806555

    19. Q-101009

    20. (s)-diphenyl-[1-(toluene-4-sulfonyl)-pyrrolidin-3-yl]-acetonitrile

    21. [(3s)-1-(4-methylbenzene-1-sulfonyl)pyrrolidin-3-yl](diphenyl)acetonitrile

    22. 3-pyrrolidineacetonitrile, 1-[(4-methylphenyl)sulfonyl]-alpha,alpha-diphenyl-, (3s)-

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 416.5 g/mol
    Molecular Formula C25H24N2O2S
    XLogP34.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count5
    Exact Mass416.15584919 g/mol
    Monoisotopic Mass416.15584919 g/mol
    Topological Polar Surface Area69.6 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity696
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1