2-(3,4-dimethylbenzenesulfonamido)acetic acid

• ChemBase ID: 231132
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: S(=O)(=O)(c1cc(c(cc1)C)C)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C10H13NO4S/c1-7-3-4-9(5-8(7)2)16(14,15)11-6-10(12)13/h3-5,11H,6H2,1-2H3,(H,12,13)
• InChIKey: WPAMAJNYVFMPDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethylbenzenesulfonamido)acetic acid
• IUPAC Traditional name: 3,4-dimethylbenzenesulfonamidoacetic acid
• Synonyms: (3,4-Dimethyl-benzenesulfonylamino)-acetic acid

Database IDs

• MDL Number: MFCD03855938
• PubChem SID: 164287042
• PubChem CID: 715629

CALCULATED PROPERTIES

• Acid pKa: 3.2074554
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9625123
• LogD (pH = 7.4): -2.1366901
• Log P: 1.3077787
• Molar Refractivity: 59.2796 cm^3
• Polarizability: 23.411304 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 1.636

Product Information

• Purity: 95%