4-(2-methanesulfonamidoethyl)benzoic acid

• ChemBase ID: 251834
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: S(=O)(=O)(NCCc1ccc(C(=O)O)cc1)C
• Canonical SMILES: OC(=O)c1ccc(cc1)CCNS(=O)(=O)C
• InChI: InChI=1S/C10H13NO4S/c1-16(14,15)11-7-6-8-2-4-9(5-3-8)10(12)13/h2-5,11H,6-7H2,1H3,(H,12,13)
• InChIKey: WYIOCTBMAODUCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methanesulfonamidoethyl)benzoic acid
• IUPAC Traditional name: 4-(2-methanesulfonamidoethyl)benzoic acid
• Synonyms: 4-{2-[(methylsulfonyl)amino]ethyl}benzoic acid

Database IDs

• MDL Number: MFCD07838454
• PubChem SID: 164307744
• PubChem CID: 7131920

CALCULATED PROPERTIES

• Acid pKa: 4.067857
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0853087
• LogD (pH = 7.4): -2.7597399
• Log P: 0.3591438
• Molar Refractivity: 59.5874 cm^3
• Polarizability: 23.56349 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 0.972

Product Information

• Purity: 95%