5-[(4-ethoxyphenyl)sulfamoyl]-2-methylbenzoic acid

• ChemBase ID: 228573
• Molecular Formular: C16H17NO5S
• Molecular Mass: 335.37488
• Monoisotopic Mass: 335.08274365
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)C)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)C(=O)O)C
• InChI: InChI=1S/C16H17NO5S/c1-3-22-13-7-5-12(6-8-13)17-23(20,21)14-9-4-11(2)15(10-14)16(18)19/h4-10,17H,3H2,1-2H3,(H,18,19)
• InChIKey: XRIRGNVWQURSSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-ethoxyphenyl)sulfamoyl]-2-methylbenzoic acid
• IUPAC Traditional name: 5-[(4-ethoxyphenyl)sulfamoyl]-2-methylbenzoic acid
• Synonyms: 5-(4-Ethoxy-phenylsulfamoyl)-2-methyl-benzoic acid

Database IDs

• MDL Number: MFCD02712874
• PubChem SID: 164284483
• PubChem CID: 777285

CALCULATED PROPERTIES

• Acid pKa: 3.624874
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.95904976
• LogD (pH = 7.4): -0.55332166
• Log P: 2.831052
• Molar Refractivity: 86.3994 cm^3
• Polarizability: 33.68253 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 3.48

Product Information

• Purity: 95%