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

• ChemBase编号: 96433
• 分子式: C17H11F4NO4S
• 平均质量: 401.3321528
• 单一同位素质量: 401.03449172
• SMILES: o1c2c(c(c(c(c2F)F)F)F)c(c1CSc1[n+](cccc1)[O-])C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(CSc2cccc[n+]2[O-])oc2c1c(F)c(c(c2F)F)F
• InChI: InChI=1S/C17H11F4NO4S/c1-2-25-17(23)10-8(7-27-9-5-3-4-6-22(9)24)26-16-11(10)12(18)13(19)14(20)15(16)21/h3-6H,2,7H2,1H3
• InChIKey: NXWIXEOJLGTJGQ-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]methyl}sulfanyl)pyridin-1-ium-1-olate
• IUPAC传统名: 2-({[3-(ethoxycarbonyl)-4,5,6,7-tetrafluoro-1-benzofuran-2-yl]methyl}sulfanyl)pyridin-1-ium-1-olate
• 别名: 2-({[3-(ethoxycarbonyl)-4,5,6,7-tetrafluorobenzo[b]furan-2-yl]methyl}thio)pyridinium-1-olate

登记号

• MDL号: MFCD00832767
• PubChem SID: 162083082
• PubChem CID: 2781494

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2055156
• LogD (pH = 7.4): 3.2055163
• Log P: 3.2055163
• 摩尔折射率: 90.7452 cm^3
• 极化性: 34.067318 Å^3
• 极化表面积: 64.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true