2-(N-methylbenzenesulfonamido)acetic acid

• ChemBase ID: 256376
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(N(CC(=O)O)C)c1ccccc1
• Canonical SMILES: CN(S(=O)(=O)c1ccccc1)CC(=O)O
• InChI: InChI=1S/C9H11NO4S/c1-10(7-9(11)12)15(13,14)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12)
• InChIKey: XQGWHYCLQRSQSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methylbenzenesulfonamido)acetic acid
• IUPAC Traditional name: (N-methylbenzenesulfonamido)acetic acid
• Synonyms: [methyl(phenylsulfonyl)amino]acetic acid

Database IDs

• CAS Number: 46376-16-3
• MDL Number: MFCD00031398
• PubChem SID: 164312286
• PubChem CID: 4379

CALCULATED PROPERTIES

• Acid pKa: 3.0173452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9421303
• LogD (pH = 7.4): -2.9678845
• Log P: 0.504612
• Molar Refractivity: 54.0939 cm^3
• Polarizability: 21.732143 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.247

Product Information

• Purity: 95%