2-benzenesulfonamidopropanoic acid

• ChemBase ID: 233590
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(NC(C(=O)O)C)c1ccccc1
• Canonical SMILES: CC(C(=O)O)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C9H11NO4S/c1-7(9(11)12)10-15(13,14)8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)
• InChIKey: KHLXTMZRKBVYST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzenesulfonamidopropanoic acid
• IUPAC Traditional name: 2-benzenesulfonamidopropanoic acid
• Synonyms: 2-[(phenylsulfonyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD00601236
• PubChem SID: 164289500
• PubChem CID: 362838

CALCULATED PROPERTIES

• Acid pKa: 2.9773157
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6335131
• LogD (pH = 7.4): -2.6281617
• Log P: 0.8497002
• Molar Refractivity: 53.6911 cm^3
• Polarizability: 21.732275 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.217

Product Information

• Purity: 95%