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    Recilisib

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    2D Structure
    Also known as: 334969-03-8, On 01210, (e)-4-(2-((4-chlorobenzyl)sulfonyl)vinyl)benzoic acid, Recilisib [usan], Ex-rad, 4-[(e)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoic acid
    Molecular Formula
    C16H13ClO4S
    Molecular Weight
    336.8  g/mol
    InChI Key
    KBEKQQJUNVQLDZ-MDZDMXLPSA-N
    FDA UNII
    F5V4K11SYV
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoic acid
    2.1.2 InChI
    InChI=1S/C16H13ClO4S/c17-15-7-3-13(4-8-15)11-22(20,21)10-9-12-1-5-14(6-2-12)16(18)19/h1-10H,11H2,(H,18,19)/b10-9+
    2.1.3 InChI Key
    KBEKQQJUNVQLDZ-MDZDMXLPSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1CS(=O)(=O)C=CC2=CC=C(C=C2)C(=O)O)Cl
    2.1.5 Isomeric SMILES
    C1=CC(=CC=C1CS(=O)(=O)/C=C/C2=CC=C(C=C2)C(=O)O)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    F5V4K11SYV
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (e)-4-carboxystyryl-4-chlorobenzylsulfone, Sodium Salt

    2. 4-carboxystyryl-4-chlorobenzylsulfone

    3. Ex-rad

    4. On 01210.na

    2.3.2 Depositor-Supplied Synonyms

    1. 334969-03-8

    2. On 01210

    3. (e)-4-(2-((4-chlorobenzyl)sulfonyl)vinyl)benzoic Acid

    4. Recilisib [usan]

    5. Ex-rad

    6. 4-[(e)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoic Acid

    7. F5v4k11syv

    8. 4-[(1e)-2-[[(4-chlorophenyl)methyl]sulfonyl]ethenyl]-benzoic Acid

    9. On-01210

    10. Recilisib (usan)

    11. 4-((1e)-2-(((4-chlorophenyl)methyl)sulfonyl)ethenyl)benzoic Acid

    12. Benzoic Acid, 4-((1e)-2-(((4-chlorophenyl)methyl)sulfonyl)ethenyl)-

    13. On 01210.na

    14. Recilisib [usan:inn]

    15. Unii-f5v4k11syv

    16. Exrad

    17. Recilisib [inn]

    18. Recilisib [who-dd]

    19. On 01210ex-rad

    20. Schembl1079736

    21. Chembl2219421

    22. Gtpl11620

    23. Ex-a2906

    24. Recilisib; Ex-rad; On 01210

    25. Zinc34007613

    26. Cs-6712

    27. Hy-101625

    28. D10346

    29. A857575

    30. Q27277679

    31. (e)-4-(2-((4-chlorobenzyl)sulfonyl)vinyl)benzoicacid

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 336.8 g/mol
    Molecular Formula C16H13ClO4S
    XLogP33.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count5
    Exact Mass336.0223078 g/mol
    Monoisotopic Mass336.0223078 g/mol
    Topological Polar Surface Area79.8 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity493
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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