2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}pyridine-3-carboxylic acid

• ChemBase ID: 118645
• Molecular Formular: C14H10FNO3S
• Molecular Mass: 291.2975032
• Monoisotopic Mass: 291.03654241
• SMILES: c1(c(SCC(=O)c2ccc(cc2)F)nccc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)C(=O)CSc1ncccc1C(=O)O
• InChI: InChI=1S/C14H10FNO3S/c15-10-5-3-9(4-6-10)12(17)8-20-13-11(14(18)19)2-1-7-16-13/h1-7H,8H2,(H,18,19)
• InChIKey: CGOVRGILPHTMHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}pyridine-3-carboxylic acid
• Synonyms: 2-{[2-(4-Fluorophenyl)-2-oxoethyl]thio}nicotinic acid

Database IDs

• MDL Number: MFCD02149011
• PubChem SID: 162098616
• PubChem CID: 3391132

CALCULATED PROPERTIES

• Acid pKa: 3.692715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8546621
• LogD (pH = 7.4): -0.624378
• Log P: 2.5563412
• Molar Refractivity: 74.4954 cm^3
• Polarizability: 27.880848 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.842

Product Information

• Purity: 95+%