2-[(2,2,2-trifluoroethyl)sulfanyl]pyridine-3-carboxylic acid

• ChemBase ID: 253540
• Molecular Formular: C8H6F3NO2S
• Molecular Mass: 237.1989496
• Monoisotopic Mass: 237.0071341
• SMILES: c1(c(SCC(F)(F)F)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1SCC(F)(F)F
• InChI: InChI=1S/C8H6F3NO2S/c9-8(10,11)4-15-6-5(7(13)14)2-1-3-12-6/h1-3H,4H2,(H,13,14)
• InChIKey: NUMLYCZMZZNMCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2,2-trifluoroethyl)sulfanyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(2,2,2-trifluoroethyl)sulfanyl]pyridine-3-carboxylic acid
• Synonyms: 2-[(2,2,2-trifluoroethyl)thio]nicotinic acid

Database IDs

• MDL Number: MFCD09040575
• PubChem SID: 164309450
• PubChem CID: 16227887

CALCULATED PROPERTIES

• Acid pKa: 3.6917222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46793655
• LogD (pH = 7.4): -1.0109936
• Log P: 2.170862
• Molar Refractivity: 49.5798 cm^3
• Polarizability: 18.088388 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.533

Product Information

• Purity: 95%