2-ethanesulfonamidopropanoic acid

• ChemBase ID: 255099
• Molecular Formular: C5H11NO4S
• Molecular Mass: 181.21014
• Monoisotopic Mass: 181.04087884
• SMILES: S(=O)(=O)(NC(C(=O)O)C)CC
• Canonical SMILES: CCS(=O)(=O)NC(C(=O)O)C
• InChI: InChI=1S/C5H11NO4S/c1-3-11(9,10)6-4(2)5(7)8/h4,6H,3H2,1-2H3,(H,7,8)
• InChIKey: GAUFCGISNUXEDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethanesulfonamidopropanoic acid
• IUPAC Traditional name: 2-ethanesulfonamidopropanoic acid
• Synonyms: 2-[(ethylsulfonyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD09048314
• PubChem SID: 164311009
• PubChem CID: 16228507

CALCULATED PROPERTIES

• Acid pKa: 3.3006067
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9381042
• LogD (pH = 7.4): -4.181745
• Log P: -0.75582874
• Molar Refractivity: 38.4145 cm^3
• Polarizability: 15.96749 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.272

Product Information

• Purity: 95%