3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoic acid

• ChemBase ID: 228656
• Molecular Formular: C16H17NO4S
• Molecular Mass: 319.37548
• Monoisotopic Mass: 319.08782903
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1C)N(c1ccccc1)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cc(ccc1C)C(=O)O)c1ccccc1
• InChI: InChI=1S/C16H17NO4S/c1-3-17(14-7-5-4-6-8-14)22(20,21)15-11-13(16(18)19)10-9-12(15)2/h4-11H,3H2,1-2H3,(H,18,19)
• InChIKey: BWSIREDWHPPKSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoic acid
• IUPAC Traditional name: 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoic acid
• Synonyms: 3-(Ethyl-phenyl-sulfamoyl)-4-methyl-benzoic acid

Database IDs

• MDL Number: MFCD03152471
• PubChem SID: 164284566
• PubChem CID: 2345113

CALCULATED PROPERTIES

• Acid pKa: 3.9730513
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.677028
• LogD (pH = 7.4): 0.038076803
• Log P: 3.2123995
• Molar Refractivity: 84.8329 cm^3
• Polarizability: 32.977966 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 3.742

Product Information

• Purity: 95%