2-methyl-3-[(trifluoromethyl)sulfanyl]propanoic acid

• ChemBase ID: 284190
• Molecular Formular: C5H7F3O2S
• Molecular Mass: 188.1680896
• Monoisotopic Mass: 188.01188512
• SMILES: C(SCC(C(=O)O)C)(F)(F)F
• Canonical SMILES: CC(C(=O)O)CSC(F)(F)F
• InChI: InChI=1S/C5H7F3O2S/c1-3(4(9)10)2-11-5(6,7)8/h3H,2H2,1H3,(H,9,10)
• InChIKey: HZVCHEKQOTXKLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[(trifluoromethyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-methyl-3-[(trifluoromethyl)sulfanyl]propanoic acid
• Synonyms: 2-methyl-3-[(trifluoromethyl)sulfanyl]propanoic acid

Database IDs

• MDL Number: MFCD20502089
• PubChem SID: 180669721
• PubChem CID: 54595896

CALCULATED PROPERTIES

• Acid pKa: 3.6363358
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8580001
• LogD (pH = 7.4): -0.61171883
• Log P: 2.718293
• Molar Refractivity: 34.526 cm^3
• Polarizability: 13.264625 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.856

Product Information

• Purity: 95%