3-[(1-phenylethyl)sulfamoyl]benzoic acid

• ChemBase ID: 239799
• Molecular Formular: C15H15NO4S
• Molecular Mass: 305.3489
• Monoisotopic Mass: 305.07217897
• SMILES: S(=O)(=O)(NC(c1ccccc1)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: CC(c1ccccc1)NS(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H15NO4S/c1-11(12-6-3-2-4-7-12)16-21(19,20)14-9-5-8-13(10-14)15(17)18/h2-11,16H,1H3,(H,17,18)
• InChIKey: KNUYAGSTPJYRSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-phenylethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(1-phenylethyl)sulfamoyl]benzoic acid
• Synonyms: 3-{[(1-phenylethyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD06358667
• PubChem SID: 164295709
• PubChem CID: 257438

CALCULATED PROPERTIES

• Acid pKa: 3.745173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.84641504
• LogD (pH = 7.4): -0.6857339
• Log P: 2.6015837
• Molar Refractivity: 79.4002 cm^3
• Polarizability: 31.219952 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 3.209

Product Information

• Purity: 95%