2-{[8-(trifluoromethyl)quinolin-4-yl]sulfanyl}acetic acid

• ChemBase ID: 93711
• Molecular Formular: C12H8F3NO2S
• Molecular Mass: 287.2576296
• Monoisotopic Mass: 287.02278416
• SMILES: n1ccc(c2cccc(c12)C(F)(F)F)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1ccnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C12H8F3NO2S/c13-12(14,15)8-3-1-2-7-9(19-6-10(17)18)4-5-16-11(7)8/h1-5H,6H2,(H,17,18)
• InChIKey: FJECZMWWGLMKIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[8-(trifluoromethyl)quinolin-4-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[8-(trifluoromethyl)quinolin-4-yl]sulfanyl}acetic acid
• Synonyms: {[8-(Trifluoromethyl)quinolin-4-yl]thio}acetic acid

Database IDs

• PubChem SID: 162104892
• PubChem CID: 33778941

CALCULATED PROPERTIES

• Acid pKa: 3.95095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1736873
• LogD (pH = 7.4): -0.4218412
• Log P: 2.4418993
• Molar Refractivity: 64.9441 cm^3
• Polarizability: 25.282322 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Air Sensitive