2-(N-methyl4-methylbenzenesulfonamido)acetic acid

• ChemBase ID: 228755
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: S(=O)(=O)(N(CC(=O)O)C)c1ccc(cc1)C
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)O
• InChI: InChI=1S/C10H13NO4S/c1-8-3-5-9(6-4-8)16(14,15)11(2)7-10(12)13/h3-6H,7H2,1-2H3,(H,12,13)
• InChIKey: XRAFYUFZCCCVEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl4-methylbenzenesulfonamido)acetic acid
• IUPAC Traditional name: (N-methyl4-methylbenzenesulfonamido)acetic acid
• Synonyms: [Methyl-(toluene-4-sulfonyl)-amino]-acetic acid

Database IDs

• CAS Number: 2644-99-7
• MDL Number: MFCD00449362
• PubChem SID: 164284665
• PubChem CID: 802555

CALCULATED PROPERTIES

• Acid pKa: 3.1726544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2849045
• LogD (pH = 7.4): -2.4320965
• Log P: 1.0180334
• Molar Refractivity: 59.1351 cm^3
• Polarizability: 23.483839 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.746

Product Information

• Purity: 95%