3-[ethyl(phenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228578
• Molecular Formular: C15H15NO4S
• Molecular Mass: 305.3489
• Monoisotopic Mass: 305.07217897
• SMILES: S(=O)(=O)(N(c1ccccc1)CC)c1cc(C(=O)O)ccc1
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C15H15NO4S/c1-2-16(13-8-4-3-5-9-13)21(19,20)14-10-6-7-12(11-14)15(17)18/h3-11H,2H2,1H3,(H,17,18)
• InChIKey: NZRQFMPFEUTMTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02711591
• PubChem SID: 164284488
• PubChem CID: 2329208

CALCULATED PROPERTIES

• Acid pKa: 3.742726
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.941452
• LogD (pH = 7.4): -0.5887737
• Log P: 2.698978
• Molar Refractivity: 79.7917 cm^3
• Polarizability: 31.215893 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 3.243

Product Information

• Purity: 95%