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

• ChemBase ID: 14292
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: c1(N(CC(=O)O)S(=O)(=O)C)c(cccc1)C
• Canonical SMILES: OC(=O)CN(S(=O)(=O)C)c1ccccc1C
• InChI: InChI=1S/C10H13NO4S/c1-8-5-3-4-6-9(8)11(7-10(12)13)16(2,14)15/h3-6H,7H2,1-2H3,(H,12,13)
• InChIKey: LEVCNLAVCPFSPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02219537
• PubChem SID: 160977599
• PubChem CID: 846942

CALCULATED PROPERTIES

• Acid pKa: 3.5053744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4250414
• LogD (pH = 7.4): -2.8123076
• Log P: 0.56146574
• Molar Refractivity: 58.7637 cm^3
• Polarizability: 23.513643 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.221

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%