3-ethanesulfonamidopropanoic acid

• ChemBase ID: 51211
• Molecular Formular: C5H11NO4S
• Molecular Mass: 181.21014
• Monoisotopic Mass: 181.04087884
• SMILES: S(=O)(=O)(NCCC(=O)O)CC
• Canonical SMILES: CCS(=O)(=O)NCCC(=O)O
• InChI: InChI=1S/C5H11NO4S/c1-2-11(9,10)6-4-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)
• InChIKey: RACHROYYHSGGAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethanesulfonamidopropanoic acid
• IUPAC Traditional name: 3-ethanesulfonamidopropanoic acid
• Synonyms: N-(Ethylsulfonyl)-beta-alanine; 3-ethanesulfonamidopropanoic acid

Database IDs

• MDL Number: MFCD08444792
• PubChem SID: 162055974
• PubChem CID: 16228229

CALCULATED PROPERTIES

• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.7656794
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8229299
• LogD (pH = 7.4): -4.3654084
• Log P: -1.0875802
• Molar Refractivity: 38.62 cm^3
• Polarizability: 15.96749 Å^3

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): -0.299

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%