2-[(2,2,2-trifluoroethyl)sulfanyl]pyridine-4-carboxylic acid

• ChemBase ID: 273060
• Molecular Formular: C8H6F3NO2S
• Molecular Mass: 237.1989496
• Monoisotopic Mass: 237.0071341
• SMILES: C(CSc1nccc(C(=O)O)c1)(F)(F)F
• Canonical SMILES: OC(=O)c1ccnc(c1)SCC(F)(F)F
• InChI: InChI=1S/C8H6F3NO2S/c9-8(10,11)4-15-6-3-5(7(13)14)1-2-12-6/h1-3H,4H2,(H,13,14)
• InChIKey: XWUYLFRFETWQFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2,2-trifluoroethyl)sulfanyl]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[(2,2,2-trifluoroethyl)sulfanyl]pyridine-4-carboxylic acid
• Synonyms: 2-[(2,2,2-trifluoroethyl)sulfanyl]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD14620439
• PubChem SID: 164328970
• PubChem CID: 54592739

CALCULATED PROPERTIES

• Acid pKa: 3.5884907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40337348
• LogD (pH = 7.4): -1.0352075
• Log P: 2.3128836
• Molar Refractivity: 49.5798 cm^3
• Polarizability: 18.08386 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 2.738

Product Information

• Purity: 95%