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

• ChemBase ID: 96559
• Molecular Formular: C12H9ClFNOS
• Molecular Mass: 269.7223632
• Monoisotopic Mass: 269.00774081
• SMILES: [n+]1(c(cccc1)SCc1c(c(ccc1)Cl)F)[O-]
• Canonical SMILES: Fc1c(cccc1Cl)CSc1cccc[n+]1[O-]
• InChI: InChI=1S/C12H9ClFNOS/c13-10-5-3-4-9(12(10)14)8-17-11-6-1-2-7-15(11)16/h1-7H,8H2
• InChIKey: VIJSDJABRHCHNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00729108
• PubChem SID: 162083208
• PubChem CID: 2781712

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0979526
• LogD (pH = 7.4): 3.0979533
• Log P: 3.0979533
• Molar Refractivity: 69.2543 cm^3
• Polarizability: 25.985111 Å^3
• Polar Surface Area: 25.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true