2-({[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}sulfanyl)pyridin-1-ium-1-olate

• ChemBase ID: 95805
• Molecular Formular: C12H8ClF3N2OS
• Molecular Mass: 320.7179296
• Monoisotopic Mass: 319.99979623
• SMILES: [n+]1(ccccc1SCc1c(cc(cn1)C(F)(F)F)Cl)[O-]
• Canonical SMILES: Clc1cc(cnc1CSc1cccc[n+]1[O-])C(F)(F)F
• InChI: InChI=1S/C12H8ClF3N2OS/c13-9-5-8(12(14,15)16)6-17-10(9)7-20-11-3-1-2-4-18(11)19/h1-6H,7H2
• InChIKey: VNAAHECNBDKNBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}sulfanyl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-({[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}sulfanyl)pyridin-1-ium-1-olate
• Synonyms: 2-({[3-chloro-5-(trifluoromethyl)-2-pyridyl]methyl}thio)pyridinium-1-olate

Database IDs

• MDL Number: MFCD00112560
• PubChem SID: 162082454
• PubChem CID: 2780424

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4893057
• LogD (pH = 7.4): 2.489343
• Log P: 2.4893434
• Molar Refractivity: 72.4309 cm^3
• Polarizability: 26.646412 Å^3
• Polar Surface Area: 38.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true