2-{[(3,5-difluorophenyl)methyl]sulfanyl}pyridin-1-ium-1-olate

• ChemBase ID: 96506
• Molecular Formular: C12H9F2NOS
• Molecular Mass: 253.2677664
• Monoisotopic Mass: 253.03729135
• SMILES: [n+]1(c(cccc1)SCc1cc(cc(c1)F)F)[O-]
• Canonical SMILES: Fc1cc(CSc2cccc[n+]2[O-])cc(c1)F
• InChI: InChI=1S/C12H9F2NOS/c13-10-5-9(6-11(14)7-10)8-17-12-3-1-2-4-15(12)16/h1-7H,8H2
• InChIKey: DMDKTCJZOKXVTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3,5-difluorophenyl)methyl]sulfanyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-{[(3,5-difluorophenyl)methyl]sulfanyl}pyridin-1-ium-1-olate
• Synonyms: 2-[(3,5-difluorobenzyl)thio]pyridinium-1-olate

Database IDs

• MDL Number: MFCD00275581
• PubChem SID: 162083155
• PubChem CID: 2781621

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6366098
• LogD (pH = 7.4): 2.6366105
• Log P: 2.6366105
• Molar Refractivity: 64.6659 cm^3
• Polarizability: 23.779108 Å^3
• Polar Surface Area: 25.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true