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

• ChemBase编号: 96435
• 分子式: C17H11F4NO5S
• 平均质量: 417.3315528
• 单一同位素质量: 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

名称和登记号

名称

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

登记号

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

理论计算性质

• Acid pKa: 11.926528
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7225882
• LogD (pH = 7.4): 1.7225757
• Log P: 1.7225885
• 摩尔折射率: 92.2273 cm^3
• 极化性: 34.70448 Å^3
• 极化表面积: 81.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true