Cas no 58844-73-8 (2-(phenylsulfonyl)benzoic acid)

2-(phenylsulfonyl)benzoic acid structure
58844-73-8 structure
Product Name:2-(phenylsulfonyl)benzoic acid
CAS No:58844-73-8
MF:C13H10O4S
MW:262.281102657318
CID:949097
PubChem ID:42856
Update Time:2025-04-19

2-(phenylsulfonyl)benzoic acid Chemical and Physical Properties

Names and Identifiers

    • 2-(phenylsulfonyl)benzoic acid
    • 2-(benzenesulfonyl)benzoic acid
    • o-(Phenylsulfonyl)benzoic acid
    • 2-(Phenylsulfonyl)-benzoic Acid
    • 2-benzenesulfonyl-benzoic acid
    • 2-Benzolsulfonyl-benzoesaeure
    • 2-Phenylsulfon-benzoesaeure
    • AC1L28PV
    • BENZOIC ACID, o-(PHENYLSULFONYL)-
    • BRN 2121422
    • CTK1H0370
    • Diphenylsulfon-carbonsaeure-(2)
    • NSC156502
    • Sulfobenzid-carbonsaeure-(2)
    • SureCN505289
    • SCHEMBL505289
    • 58844-73-8
    • 4-10-00-00275 (Beilstein Handbook Reference)
    • DTXSID30207565
    • NSC-156502
    • NSC 156502
    • CHEMBL3277075
    • Inchi: 1S/C13H10O4S/c14-13(15)11-8-4-5-9-12(11)18(16,17)10-6-2-1-3-7-10/h1-9H,(H,14,15)
    • InChI Key: KTSLUOKXJWWOJR-UHFFFAOYSA-N
    • SMILES: S(C1C=CC=CC=1)(C1C=CC=CC=1C(=O)O)(=O)=O

Computed Properties

  • Exact Mass: 262.03
  • Monoisotopic Mass: 262.02997997g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 18
  • Rotatable Bond Count: 3
  • Complexity: 390
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.2
  • Topological Polar Surface Area: 79.8?2

Experimental Properties

  • PSA: 71.44
  • LogP: 3.29840
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