4-(ethanesulfonamidomethyl)benzoic acid

• ChemBase ID: 279093
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: S(=O)(=O)(NCc1ccc(C(=O)O)cc1)CC
• Canonical SMILES: CCS(=O)(=O)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H13NO4S/c1-2-16(14,15)11-7-8-3-5-9(6-4-8)10(12)13/h3-6,11H,2,7H2,1H3,(H,12,13)
• InChIKey: SEMGZAOEJSQMLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethanesulfonamidomethyl)benzoic acid
• IUPAC Traditional name: 4-(ethanesulfonamidomethyl)benzoic acid
• Synonyms: 4-(ethanesulfonamidomethyl)benzoic acid

Database IDs

• MDL Number: MFCD09806146
• PubChem SID: 164335003
• PubChem CID: 20112548

CALCULATED PROPERTIES

• Acid pKa: 4.0651236
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8675871
• LogD (pH = 7.4): -2.5410802
• Log P: 0.57947975
• Molar Refractivity: 59.7048 cm^3
• Polarizability: 23.56146 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 1.082

Product Information

• Purity: 95%