3-(benzylsulfamoyl)benzoic acid

• ChemBase ID: 228412
• Molecular Formular: C14H13NO4S
• Molecular Mass: 291.32232
• Monoisotopic Mass: 291.0565289
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1)NCc1ccccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C14H13NO4S/c16-14(17)12-7-4-8-13(9-12)20(18,19)15-10-11-5-2-1-3-6-11/h1-9,15H,10H2,(H,16,17)
• InChIKey: IPSYRXPRMAIAKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylsulfamoyl)benzoic acid
• IUPAC Traditional name: 3-(benzylsulfamoyl)benzoic acid
• Synonyms: 3-Benzylsulfamoyl-benzoic acid

Database IDs

• CAS Number: 7326-77-4
• MDL Number: MFCD00622724
• PubChem SID: 164284322
• PubChem CID: 684905

CALCULATED PROPERTIES

• Acid pKa: 3.7452722
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.42993596
• LogD (pH = 7.4): -1.1022533
• Log P: 2.1850088
• Molar Refractivity: 74.9814 cm^3
• Polarizability: 29.386015 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 2.9

Product Information

• Purity: 95%