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    Technical details about CAS 509074-26-4, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 509074-26-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 509074-26-4, Valdecoxib impurity f, 4-(5-methyl-3-phenyl-4-isoxazolyl)benzenesulfonyl chloride, 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl chloride, 4-(5-methyl-3-phenylisoxazol-4-yl)benzenesulfonyl chloride, Benzenesulfonyl chloride, 4-(5-methyl-3-phenyl-4-isoxazolyl)-
    Molecular Formula
    C16H12ClNO3S
    Molecular Weight
    333.8  g/mol
    InChI Key
    NVKQPOHDVWNXRP-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl chloride
    2.1.2 InChI
    InChI=1S/C16H12ClNO3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3
    2.1.3 InChI Key
    NVKQPOHDVWNXRP-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 509074-26-4

    2. Valdecoxib Impurity F

    3. 4-(5-methyl-3-phenyl-4-isoxazolyl)benzenesulfonyl Chloride

    4. 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl Chloride

    5. 4-(5-methyl-3-phenylisoxazol-4-yl)benzenesulfonyl Chloride

    6. Benzenesulfonyl Chloride, 4-(5-methyl-3-phenyl-4-isoxazolyl)-

    7. 4-(5-methyl-3-phenylisoxazol-4-yl)benzenesulfonyl Chloride (valdecoxib Sulfonyl Chloride)

    8. Schembl5422595

    9. Dtxsid80432269

    10. Amy42128

    11. Bcp20153

    12. Mfcd26385552

    13. Zinc77319994

    14. Akos024463982

    15. Ds-7811

    16. Ac-29985

    17. Cs-0186875

    18. Ft-0675757

    19. A871425

    20. 3-phenyl-4-(4-chlorosulfonyl-phenyl)-5-methyl-isoxazole

    21. 4-(5-methyl-3-phenyl-4-isoxazolyl) Benzene Sulfonyl Chloride

    22. 4-(5-methyl-3-phenylisoxazol-4-yl)benzene-1-sulfonylchloride

    23. 4-(3-phenyl-5-methylisoxazole-4-yl)benzenesulfonic Acid Chloride

    24. 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzene-1-sulfonyl Chloride

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 333.8 g/mol
    Molecular Formula C16H12ClNO3S
    XLogP34.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass333.0226421 g/mol
    Monoisotopic Mass333.0226421 g/mol
    Topological Polar Surface Area68.6 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity464
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1