2-{[2-(trifluoromethyl)quinolin-4-yl]sulfanyl}acetic acid

• ChemBase ID: 93590
• Molecular Formular: C12H8F3NO2S
• Molecular Mass: 287.2576296
• Monoisotopic Mass: 287.02278416
• SMILES: n1c(cc(c2ccccc12)SCC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)CSc1cc(nc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C12H8F3NO2S/c13-12(14,15)10-5-9(19-6-11(17)18)7-3-1-2-4-8(7)16-10/h1-5H,6H2,(H,17,18)
• InChIKey: KKPAGPMPNDMIHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(trifluoromethyl)quinolin-4-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[2-(trifluoromethyl)quinolin-4-yl]sulfanyl}acetic acid
• Synonyms: {[2-(Trifluoromethyl)quinolin-4-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD00209244
• PubChem SID: 162080275
• PubChem CID: 2821925

CALCULATED PROPERTIES

• Acid pKa: 3.8746781
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5584869
• LogD (pH = 7.4): -0.037464753
• Log P: 3.1894658
• Molar Refractivity: 64.5721 cm^3
• Polarizability: 25.283407 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Irritant