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    Benzenesulfonic Acid

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: 98-11-3, Benzenesulphonic acid, Phenylsulfonic acid, Besylic acid, Benzene sulphonic acid, Benzenemonosulfonic acid
    Molecular Formula
    C6H6O3S
    Molecular Weight
    158.18  g/mol
    InChI Key
    SRSXLGNVWSONIS-UHFFFAOYSA-N
    FDA UNII
    685928Z18A
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    benzenesulfonic acid
    2.1.2 InChI
    InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)
    2.1.3 InChI Key
    SRSXLGNVWSONIS-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)S(=O)(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    685928Z18A
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Benzenesulfonate

    2. Benzenesulfonic Acid Hexahydrate, Zinc Salt,

    3. Benzenesulfonic Acid, Ammonium Salt

    4. Benzenesulfonic Acid, Calcium Salt

    5. Benzenesulfonic Acid, Iron (+3) Salt

    6. Benzenesulfonic Acid, Magnesium Salt

    7. Benzenesulfonic Acid, Potassium Salt

    8. Benzenesulfonic Acid, Sodium Salt

    9. Benzenesulfonic Acid, Zinc Salt

    10. Sodium Benzenesulfonate

    11. Sodium Benzenesulphonate

    2.3.2 Depositor-Supplied Synonyms

    1. 98-11-3

    2. Benzenesulphonic Acid

    3. Phenylsulfonic Acid

    4. Besylic Acid

    5. Benzene Sulphonic Acid

    6. Benzenemonosulfonic Acid

    7. Benzene Sulfonic Acid

    8. Benzensulfonic Acid

    9. Kyselina Benzensulfonova

    10. Chebi:64455

    11. 685928z18a

    12. Dsstox_cid_4568

    13. Dsstox_rid_77453

    14. Dsstox_gsid_24568

    15. Cas-98-11-3

    16. Ccris 4595

    17. Kyselina Benzensulfonova [czech]

    18. Hsdb 2642

    19. Einecs 202-638-7

    20. Blu-gard Snitizing Teat Dip

    21. Brn 0742513

    22. Ai3-15297

    23. Blu-shield (teat Dip) Solution

    24. Benzenesulphonicacid

    25. Unii-685928z18a

    26. 17-120a

    27. Phenyl Sulfonic Acid

    28. Mfcd00011689

    29. Benzolsulfonsäure

    30. Starbld0034875

    31. Ph-so3h

    32. Ec 202-638-7

    33. Schembl2509

    34. 4-11-00-00027 (beilstein Handbook Reference)

    35. Chembl1422641

    36. Dtxsid9024568

    37. Benzenesulfonic Acid [ii]

    38. Benzenesulfonic Acid [mi]

    39. Phenylsulfonic Acid, Besylic Acid

    40. Benzenesulfonic Acid [hsdb]

    41. Amy20768

    42. Bcp30635

    43. Cs-d1398

    44. Str07703

    45. Zinc1555312

    46. Benzenesulfonic Acid, 98.0% (t)

    47. Tox21_201960

    48. Tox21_303131

    49. Stl280343

    50. Akos015856636

    51. Pb48035

    52. Ncgc00091687-01

    53. Ncgc00091687-02

    54. Ncgc00256989-01

    55. Ncgc00259509-01

    56. Benzenesulfonic Acid, (benzene < 2 Ppm)

    57. Benzenesulfonic Acid, Technical Grade, 90%

    58. B0030

    59. B3408

    60. Ft-0622648

    61. Benzenesulfonic Acid, Technical, >=90% (t)

    62. D89012

    63. A845812

    64. Q421494

    65. Sr-01000944759

    66. J-519685

    67. Sr-01000944759-1

    68. Phenylsulfonic Acid;besylic Acid;kyselina Benzensulfonova

    69. Benzenesulfonic Acid, Pharmagrade, Manufactured Under Appropriate Gmp Controls For Pharma Or Biopharmaceutical Production

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 158.18 g/mol
    Molecular Formula C6H6O3S
    XLogP30
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass158.00376522 g/mol
    Monoisotopic Mass158.00376522 g/mol
    Topological Polar Surface Area62.8 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity184
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Absorption, Distribution and Excretion

    ...PROBABLY EXCRETED AS BENZENESULFONIC ACID. /FROM TABLE/

    Patty, F. (ed.). Industrial Hygiene and Toxicology: Volume II: Toxicology. 2nd ed. New York: Interscience Publishers, 1963., p. 1841

    4.2 Metabolism/Metabolites

    BACTERIAL GROWTH ON BENZENESULFONATE ELICITED A CATECHOL 2,3-OXYGENASE, WHICH EFFECTED A META CLEAVAGE OF THE RING. BENZENESULFONATE WAS CATABOLIZED TO ACETALDEHYDE AND PYRUVATE VIA CATECHOL, 2-HYDROXYMUCONIC SEMIALDEHYDE, FORMATE, AND 4-HYDROXY-2-OXOVALERATE.

    PMID:5637368 Full text: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC1198590 CAIN RB, FARR DR; BIOCHEM J 106 (4): 859 (1968)

    FORMED FROM ETHYL BENZENESULFONATE IT YIELDS CATECHOL IN PSEUDOMONAS. /FROM TABLE/

    Goodwin, B.L. Handbook of Intermediary Metabolism of Aromatic Compounds. New York: Wiley, 1976., p. B-5

    Pseudomonas sp strain S-313 converted bezenesulfonic acid to phenol. Experiments with 1802 showed that the hydroxyl group was derived from molecular oxygen

    PMID:3662502 Full text: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC203892 Zurrer D et al; Appl Environ Microbiol 53 (7): 1459-63 (1987)