2-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 93708
• Molecular Formular: C8H6F3NO2S
• Molecular Mass: 237.1989496
• Monoisotopic Mass: 237.0071341
• SMILES: n1cc(ccc1SCC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)CSc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2S/c9-8(10,11)5-1-2-6(12-3-5)15-4-7(13)14/h1-3H,4H2,(H,13,14)
• InChIKey: HLRZBKKLNAKHDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid
• Synonyms: {[5-(Trifluoromethyl)pyridin-2-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD00107949
• PubChem SID: 162104928
• PubChem CID: 706722

CALCULATED PROPERTIES

• Acid pKa: 3.3667345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19522613
• LogD (pH = 7.4): -1.4108149
• Log P: 1.7268052
• Molar Refractivity: 49.1794 cm^3
• Polarizability: 18.09232 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.007

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%