3-[(4-butylphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228506
• Molecular Formular: C17H19NO4S
• Molecular Mass: 333.40206
• Monoisotopic Mass: 333.10347909
• SMILES: S(=O)(=O)(Nc1ccc(cc1)CCCC)c1cc(C(=O)O)ccc1
• Canonical SMILES: CCCCc1ccc(cc1)NS(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H19NO4S/c1-2-3-5-13-8-10-15(11-9-13)18-23(21,22)16-7-4-6-14(12-16)17(19)20/h4,6-12,18H,2-3,5H2,1H3,(H,19,20)
• InChIKey: VCKYVPWUFMIGPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-butylphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(4-butylphenyl)sulfamoyl]benzoic acid
• Synonyms: 3-(4-Butyl-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD02714419
• PubChem SID: 164284416
• PubChem CID: 2212515

CALCULATED PROPERTIES

• Acid pKa: 3.7436454
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2078283
• LogD (pH = 7.4): 0.5930529
• Log P: 3.9656215
• Molar Refractivity: 88.9906 cm^3
• Polarizability: 34.811886 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 4.877

Product Information

• Purity: 95%