2-(N-phenylmethanesulfonamido)acetic acid

• ChemBase ID: 14294
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: N(c1ccccc1)(CC(=O)O)S(=O)(=O)C
• Canonical SMILES: OC(=O)CN(S(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C9H11NO4S/c1-15(13,14)10(7-9(11)12)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12)
• InChIKey: GZWOLWYFQBJQDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-phenylmethanesulfonamido)acetic acid
• IUPAC Traditional name: (N-phenylmethanesulfonamido)acetic acid
• Synonyms: 2-(N-phenylmethylsulfonamido)acetic acid; N-(Methylsulfonyl)-N-phenylglycine

Database IDs

• MDL Number: MFCD02168237
• PubChem SID: 160977601
• PubChem CID: 846833

CALCULATED PROPERTIES

• Acid pKa: 3.3653564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0726192
• LogD (pH = 7.4): -3.3633702
• Log P: 0.048044372
• Molar Refractivity: 53.7225 cm^3
• Polarizability: 21.761597 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false