2-{[(4,5,6,7-tetrafluoro-1-benzofuran-2-yl)methyl]sulfanyl}pyridin-1-ium-1-olate

• ChemBase ID: 96437
• Molecular Formular: C14H7F4NO2S
• Molecular Mass: 329.2694928
• Monoisotopic Mass: 329.01336235
• SMILES: [n+]1(ccccc1SCc1cc2c(c(c(c(c2o1)F)F)F)F)[O-]
• Canonical SMILES: Fc1c(F)c(F)c(c2c1cc(o2)CSc1cccc[n+]1[O-])F
• InChI: InChI=1S/C14H7F4NO2S/c15-10-8-5-7(6-22-9-3-1-2-4-19(9)20)21-14(8)13(18)12(17)11(10)16/h1-5H,6H2
• InChIKey: RSNVDBGQYHIIGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4,5,6,7-tetrafluoro-1-benzofuran-2-yl)methyl]sulfanyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-{[(4,5,6,7-tetrafluoro-1-benzofuran-2-yl)methyl]sulfanyl}pyridin-1-ium-1-olate
• Synonyms: 2-{[(4,5,6,7-tetrafluoro-1-benzofuran-2-yl)methyl]thio}pyridinium-1-olate

Database IDs

• MDL Number: MFCD01567084
• PubChem SID: 162083086
• PubChem CID: 608932

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8452308
• LogD (pH = 7.4): 2.8452315
• Log P: 2.8452315
• Molar Refractivity: 73.9713 cm^3
• Polarizability: 27.71464 Å^3
• Polar Surface Area: 38.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true