{[6-(Trifluoromethyl)quinolin-4-yl]thio}acetic acid

• Catalog: OFC874765716
• CAS: 874765-71-6
• Category: Fluorinated Quinolines
• Synonyms: (6-Trifluoromethyl-quinolin-4-ylsulfanyl)-acetic acid
• MDL Number: MFCD01569322

• IUPAC Name: 2-[6-(trifluoromethyl)quinolin-4-yl]sulfanylacetic acid
• InChI: InChI=1S/C12H8F3NO2S/c13-12(14,15)7-1-2-9-8(5-7)10(3-4-16-9)19-6-11(17)18/h1-5H,6H2,(H,17,18)
• InChI Key: UZTZBAFGGUDQRB-UHFFFAOYSA-N
• Isomeric SMILES: C1=CC2=NC=CC(=C2C=C1C(F)(F)F)SCC(=O)O

• Molecular Formula: C12H8F3NO2S
• Molecular Weight: 287.26

• XLogP3-AA: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 287.02278416 g/mol
• Monoisotopic Mass: 287.02278416 g/mol
• Topological Polar Surface Area: 75.5Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 337