3-methanesulfinylpropanoic acid

• ChemBase ID: 273977
• Molecular Formular: C4H8O3S
• Molecular Mass: 136.16952
• Monoisotopic Mass: 136.01941512
• SMILES: C(=O)(CCS(=O)C)O
• Canonical SMILES: CS(=O)CCC(=O)O
• InChI: InChI=1S/C4H8O3S/c1-8(7)3-2-4(5)6/h2-3H2,1H3,(H,5,6)
• InChIKey: OLSJFOQLAOTISH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfinylpropanoic acid
• IUPAC Traditional name: 3-methanesulfinylpropanoic acid
• Synonyms: 3-methanesulfinylpropanoic acid

Database IDs

• MDL Number: MFCD12815282
• PubChem SID: 164329887
• PubChem CID: 13155031

CALCULATED PROPERTIES

• Acid pKa: 3.7100446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.329783
• LogD (pH = 7.4): -4.842079
• Log P: -1.5406804
• Molar Refractivity: 31.4816 cm^3
• Polarizability: 12.340512 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): -1.205

Product Information

• Purity: 95%