4-(phenylsulfamoyl)benzoic acid

• ChemBase ID: 228438
• Molecular Formular: C13H11NO4S
• Molecular Mass: 277.29574
• Monoisotopic Mass: 277.04087884
• SMILES: S(=O)(=O)(Nc1ccccc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)Nc1ccccc1
• InChI: InChI=1S/C13H11NO4S/c15-13(16)10-6-8-12(9-7-10)19(17,18)14-11-4-2-1-3-5-11/h1-9,14H,(H,15,16)
• InChIKey: BPLSJCLWJLIHTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(phenylsulfamoyl)benzoic acid
• IUPAC Traditional name: 4-(phenylsulfamoyl)benzoic acid
• Synonyms: 4-Phenylsulfamoyl-benzoic acid

Database IDs

• CAS Number: 6314-72-3
• MDL Number: MFCD02699242
• PubChem SID: 164284348
• PubChem CID: 229359

CALCULATED PROPERTIES

• Acid pKa: 3.5287232
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1536361
• LogD (pH = 7.4): -1.3200831
• Log P: 2.118494
• Molar Refractivity: 70.1464 cm^3
• Polarizability: 27.550316 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 2.791

Product Information

• Purity: 95%