2-[N-(4-methylphenyl)methanesulfonamido]acetic acid

• ChemBase ID: 311491
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: S(=O)(=O)(N(CC(=O)O)c1ccc(cc1)C)C
• Canonical SMILES: OC(=O)CN(S(=O)(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C10H13NO4S/c1-8-3-5-9(6-4-8)11(7-10(12)13)16(2,14)15/h3-6H,7H2,1-2H3,(H,12,13)
• InChIKey: DEIUTLQRQJTQBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(4-methylphenyl)methanesulfonamido]acetic acid
• IUPAC Traditional name: [N-(4-methylphenyl)methanesulfonamido]acetic acid
• Synonyms: N-(4-methylphenyl)-N-(methylsulfonyl)glycine

Database IDs

• CAS Number: 425616-93-9
• MDL Number: MFCD02219811

CALCULATED PROPERTIES

• Polarizability: 23.512646 Å^3
• Polar Surface Area: 74.68 Å^2
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4361742
• LogD (pH = 7.4): -2.8157637
• Log P: 0.56146574
• Molar Refractivity: 58.7637 cm^3