3-[butyl(phenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228566
• Molecular Formular: C17H19NO4S
• Molecular Mass: 333.40206
• Monoisotopic Mass: 333.10347909
• SMILES: S(=O)(=O)(N(c1ccccc1)CCCC)c1cc(C(=O)O)ccc1
• Canonical SMILES: CCCCN(S(=O)(=O)c1cccc(c1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C17H19NO4S/c1-2-3-12-18(15-9-5-4-6-10-15)23(21,22)16-11-7-8-14(13-16)17(19)20/h4-11,13H,2-3,12H2,1H3,(H,19,20)
• InChIKey: HHHJPNINPDQBJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[butyl(phenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[butyl(phenyl)sulfamoyl]benzoic acid
• Synonyms: 3-(Butyl-phenyl-sulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD02711486
• PubChem SID: 164284476
• PubChem CID: 2329095

CALCULATED PROPERTIES

• Acid pKa: 3.7427208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9085381
• LogD (pH = 7.4): 0.3783151
• Log P: 3.666069
• Molar Refractivity: 88.9167 cm^3
• Polarizability: 34.888065 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 4.301

Product Information

• Purity: 95%