2-[(trifluoromethyl)sulfanyl]acetic acid

• ChemBase ID: 256929
• Molecular Formular: C3H3F3O2S
• Molecular Mass: 160.1149296
• Monoisotopic Mass: 159.980585
• SMILES: C(SCC(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)CSC(F)(F)F
• InChI: InChI=1S/C3H3F3O2S/c4-3(5,6)9-1-2(7)8/h1H2,(H,7,8)
• InChIKey: CDXSCTQQQWTJNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(trifluoromethyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(trifluoromethyl)sulfanyl]acetic acid
• Synonyms: [(trifluoromethyl)thio]acetic acid

Database IDs

• CAS Number: 2408-17-5
• MDL Number: MFCD01050155
• PubChem SID: 164312839
• PubChem CID: 3386253

CALCULATED PROPERTIES

• Acid pKa: 3.007134
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.72533214
• LogD (pH = 7.4): -1.7430011
• Log P: 1.730738
• Molar Refractivity: 25.3505 cm^3
• Polarizability: 9.8001375 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.315

Product Information

• Purity: 95%