3-(2-carboxyethanesulfinyl)propanoic acid

• ChemBase ID: 14466
• Molecular Formular: C6H10O5S
• Molecular Mass: 194.2056
• Monoisotopic Mass: 194.02489442
• SMILES: S(=O)(CCC(=O)O)CCC(=O)O
• Canonical SMILES: OC(=O)CCS(=O)CCC(=O)O
• InChI: InChI=1S/C6H10O5S/c7-5(8)1-3-12(11)4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)
• InChIKey: UXDHDPFGSDSRPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-carboxyethanesulfinyl)propanoic acid
• IUPAC Traditional name: 3-(2-carboxyethanesulfinyl)propanoic acid
• Synonyms: 3-(2-Carboxy-ethanesulfinyl)-propionic acid

Database IDs

• MDL Number: MFCD02578993
• PubChem SID: 160977773
• PubChem CID: 2828740

CALCULATED PROPERTIES

• Acid pKa: 3.2938275
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.3546534
• LogD (pH = 7.4): -8.288547
• Log P: -1.6734952
• Molar Refractivity: 42.2378 cm^3
• Polarizability: 16.673899 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false