Cas no 536-95-8 (Benzoic acid,4-[[(phenylmethyl)sulfonyl]amino]-)

Benzoic acid,4-[[(phenylmethyl)sulfonyl]amino]- structure
536-95-8 structure
Product Name:Benzoic acid,4-[[(phenylmethyl)sulfonyl]amino]-
CAS No:536-95-8
MF:C14H13NO4S
MW:291.32232260704
CID:368667
PubChem ID:10825
Update Time:2025-04-19

Benzoic acid,4-[[(phenylmethyl)sulfonyl]amino]- Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid,4-[[(phenylmethyl)sulfonyl]amino]-
    • 4-(benzylsulfonylamino)benzoic acid
    • P-(BENZYLSULFONAMIDO)BENZOIC ACID
    • 4-(benzylsulfonamido)-benzoic acid
    • 4-(phenylmethanesulfonyl-amino)-benzoic acid
    • 4-(Phenylmethansulfonyl-amino)-benzoesaeure
    • 4-(phenylmethylsulfonamido)benzoic acid
    • 4-{[(phenylmethyl)sulfonyl]amino}-benzoic acid
    • 4'-Carboxyphenylmethanesulfonanilide
    • 4-phenylmethanesulfonylaminobenzoic acid
    • Carinamid
    • Carinamide
    • Caronamid
    • Caronamide
    • N-Benzylsulfonyl-p-aminobenzoic acid
    • NSC18778
    • Retentin
    • NSC 18778
    • NCGC00096366-01
    • NSC-18778
    • 4-[(benzylsulfonyl)amino]benzoic acid
    • Benzoic acid, p-.alpha.-(toluenesulfonamido)-
    • Benzoic acid, 4-[[(phenylmethyl)sulfonyl]amino]-
    • NCI60_001563
    • UNII-6ZV1PP6LGM
    • P-(BENZYLSULFONAMIDO)BENZOICACID
    • Benzoic acid, p-alpha-toluenesulfonamido-
    • NCIStruc2_000411
    • Benzoic acid, p-alpha-(toluenesulfonamido)-
    • 4-phenylmethanesulfonylamino-benzoic acid
    • AKOS000131276
    • NCI18778
    • 4-(benzylsulfonamido)benzoic acid
    • NCGC00013247
    • 4-((benzylsulfonyl)amino)benzoic acid
    • 6ZV1PP6LGM
    • 536-95-8
    • P-(BENZYLSULFONAMIDO)BENZOIC ACID [MI]
    • 4-(phenylmethanesulfonamido)benzoic acid
    • Benzoic acid, p-.alpha.-toluenesulfonamido-
    • p-.alpha.-Toluenesulfonamidobenzoic acid
    • NCIStruc1_000613
    • DTXSID70201820
    • Benzoic acid, 4-(((phenylmethyl)sulfonyl)amino)-
    • NCGC00013247-02
    • p-.alpha.-(Toluenesulfonamido)benzoic acid
    • CCG-37998
    • CHEMBL491697
    • WLN: QVR DMSW1R
    • SCHEMBL1650346
    • Inchi： 1S/C14H13NO4S/c16-14(17)12-6-8-13(9-7-12)15-20(18,19)10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H,16,17)
    • InChI Key： ZOFLWJXPXAHZLI-UHFFFAOYSA-N
    • SMILES： S(CC1C=CC=CC=1)(NC1C=CC(C(=O)O)=CC=1)(=O)=O

Computed Properties

  • Exact Mass: 291.05659
  • Monoisotopic Mass: 291.056529
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 20
  • Rotatable Bond Count: 5
  • Complexity: 415
  • 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
  • Topological Polar Surface Area: 91.8
  • XLogP3: 1.9

Experimental Properties

  • Density: 1.3313 (rough estimate)
  • Melting Point: 229-230°
  • Boiling Point: 509°C at 760 mmHg
  • Flash Point: 261.6°C
  • Refractive Index: 1.7500 (estimate)
  • PSA: 83.47

Benzoic acid,4-[[(phenylmethyl)sulfonyl]amino]- Security Information

  • Toxicity：LD50 in mice (g/kg): 2.45 orally; in mice, dogs, rabbits (g/kg): 1.405, 1.575, 1.32 i.v. (Beyer)

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