2-{[3-(ethoxycarbonyl)-4,5,6,7-tetrafluoro-1-benzofuran-2-yl]methanesulfinyl}pyridin-1-ium-1-olate

• ChemBase ID: 96435
• Molecular Formular: C17H11F4NO5S
• Molecular Mass: 417.3315528
• Monoisotopic Mass: 417.02940634
• SMILES: o1c2c(c(c(c(c2F)F)F)F)c(c1CS(=O)c1cccc[n+]1[O-])C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(oc2c1c(F)c(c(c2F)F)F)CS(=O)c1cccc[n+]1[O-]
• InChI: InChI=1S/C17H11F4NO5S/c1-2-26-17(23)10-8(7-28(25)9-5-3-4-6-22(9)24)27-16-11(10)12(18)13(19)14(20)15(16)21/h3-6H,2,7H2,1H3
• InChIKey: XKLORINYMQPPGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(ethoxycarbonyl)-4,5,6,7-tetrafluoro-1-benzofuran-2-yl]methanesulfinyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-{[3-(ethoxycarbonyl)-4,5,6,7-tetrafluoro-1-benzofuran-2-yl]methanesulfinyl}pyridin-1-ium-1-olate
• Synonyms: 2-({[3-(ethoxycarbonyl)-4,5,6,7-tetrafluorobenzo[b]furan-2-yl]methyl}sulphinyl)pyridinium-1-olate

Database IDs

• MDL Number: MFCD00832773
• PubChem SID: 162083084
• PubChem CID: 2781498

CALCULATED PROPERTIES

• Acid pKa: 11.926528
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7225882
• LogD (pH = 7.4): 1.7225757
• Log P: 1.7225885
• Molar Refractivity: 92.2273 cm^3
• Polarizability: 34.70448 Å^3
• Polar Surface Area: 81.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true