3-(2-methylpropanesulfonyl)propanoic acid

• ChemBase ID: 258860
• Molecular Formular: C7H14O4S
• Molecular Mass: 194.24866
• Monoisotopic Mass: 194.06127993
• SMILES: S(=O)(=O)(CCC(=O)O)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCC(=O)O)C
• InChI: InChI=1S/C7H14O4S/c1-6(2)5-12(10,11)4-3-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
• InChIKey: XJLPWYIJJYRDRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropanesulfonyl)propanoic acid
• IUPAC Traditional name: 3-(2-methylpropanesulfonyl)propanoic acid
• Synonyms: 3-[(2-methylpropane)sulfonyl]propanoic acid

Database IDs

• MDL Number: MFCD09950098
• PubChem SID: 164314770
• PubChem CID: 24710331

CALCULATED PROPERTIES

• Acid pKa: 3.9822075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5638655
• LogD (pH = 7.4): -3.2064805
• Log P: -0.037294086
• Molar Refractivity: 44.8952 cm^3
• Polarizability: 18.422962 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 0.163

Product Information

• Purity: 95%