2-[(trifluoromethyl)sulfanyl]pyridine-3-carboxylic acid

• ChemBase ID: 263764
• Molecular Formular: C7H4F3NO2S
• Molecular Mass: 223.1723696
• Monoisotopic Mass: 222.99148403
• SMILES: c1(SC(F)(F)F)c(C(=O)O)cccn1
• Canonical SMILES: OC(=O)c1cccnc1SC(F)(F)F
• InChI: InChI=1S/C7H4F3NO2S/c8-7(9,10)14-5-4(6(12)13)2-1-3-11-5/h1-3H,(H,12,13)
• InChIKey: HLQHHEJYFJZNNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(trifluoromethyl)sulfanyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(trifluoromethyl)sulfanyl]pyridine-3-carboxylic acid
• Synonyms: 2-[(trifluoromethyl)sulfanyl]pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09040625
• PubChem SID: 164319674
• PubChem CID: 16228691

CALCULATED PROPERTIES

• Acid pKa: 3.622623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1006802
• LogD (pH = 7.4): -0.35945567
• Log P: 2.97634
• Molar Refractivity: 44.4563 cm^3
• Polarizability: 16.3295 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 2.354

Product Information

• Purity: 95%