2-(N-benzylmethanesulfonamido)acetic acid

• ChemBase ID: 123925
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: S(=O)(=O)(N(CC(=O)O)Cc1ccccc1)C
• Canonical SMILES: OC(=O)CN(S(=O)(=O)C)Cc1ccccc1
• InChI: InChI=1S/C10H13NO4S/c1-16(14,15)11(8-10(12)13)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,13)
• InChIKey: ISJFVWJWYPWOKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-benzylmethanesulfonamido)acetic acid
• IUPAC Traditional name: (N-benzylmethanesulfonamido)acetic acid
• Synonyms: 2-(N-benzylmethylsulfonamido)acetic acid

Database IDs

• PubChem SID: 162218278
• PubChem CID: 300151

CALCULATED PROPERTIES

• Acid pKa: 3.5231547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.854844
• LogD (pH = 7.4): -3.2537813
• Log P: 0.11455904
• Molar Refractivity: 58.5575 cm^3
• Polarizability: 23.590174 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true