2-(ethanesulfonyl)propanoic acid

• ChemBase ID: 33577
• Molecular Formular: C5H10O4S
• Molecular Mass: 166.1955
• Monoisotopic Mass: 166.0299798
• SMILES: S(=O)(=O)(C(C(=O)O)C)CC
• Canonical SMILES: CCS(=O)(=O)C(C(=O)O)C
• InChI: InChI=1S/C5H10O4S/c1-3-10(8,9)4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
• InChIKey: XJHWXYSBAFKSCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfonyl)propanoic acid
• IUPAC Traditional name: 2-(ethanesulfonyl)propanoic acid
• Synonyms: 2-(Ethylsulfonyl)propanoic acid

Database IDs

• CAS Number: 809279-05-8
• MDL Number: MFCD09864590
• PubChem SID: 160996884
• PubChem CID: 24698740

CALCULATED PROPERTIES

• Acid pKa: 3.392476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3834264
• LogD (pH = 7.4): -3.6934645
• Log P: -0.28865936
• Molar Refractivity: 35.5281 cm^3
• Polarizability: 14.796081 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false