4-(2-sulfamoylphenyl)benzoic acid

• ChemBase ID: 91328
• Molecular Formular: C13H11NO4S
• Molecular Mass: 277.29574
• Monoisotopic Mass: 277.04087884
• SMILES: S(=O)(=O)(c1ccccc1c1ccc(cc1)C(=O)O)N
• Canonical SMILES: OC(=O)c1ccc(cc1)c1ccccc1S(=O)(=O)N
• InChI: InChI=1S/C13H11NO4S/c14-19(17,18)12-4-2-1-3-11(12)9-5-7-10(8-6-9)13(15)16/h1-8H,(H,15,16)(H2,14,17,18)
• InChIKey: LYHKPAIFSGHBPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-sulfamoylphenyl)benzoic acid
• IUPAC Traditional name: 4-(2-sulfamoylphenyl)benzoic acid
• Synonyms: 2'-(Aminosulphonyl)-[1,1'-biphenyl]-4-carboxylic acid; 2'-Sulfamoyl-biphenyl-4-carboxylic acid

Database IDs

• CAS Number: 352615-90-8
• MDL Number: MFCD03001764
• PubChem SID: 162078032
• PubChem CID: 2760555

CALCULATED PROPERTIES

• Acid pKa: 3.9998724
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3744711
• LogD (pH = 7.4): -1.2758464
• Log P: 1.8840848
• Molar Refractivity: 70.6083 cm^3
• Polarizability: 28.877354 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%