ethyl 2-[(tert-butylsulfanyl)methyl]-4,5,6,7-tetrafluoro-1-benzofuran-3-carboxylate

• ChemBase编号: 96431
• 分子式: C16H16F4O3S
• 平均质量: 364.3550528
• 单一同位素质量: 364.07562825
• SMILES: o1c2c(c(c(c(c2F)F)F)F)c(c1CSC(C)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(CSC(C)(C)C)oc2c1c(F)c(c(c2F)F)F
• InChI: InChI=1S/C16H16F4O3S/c1-5-22-15(21)8-7(6-24-16(2,3)4)23-14-9(8)10(17)11(18)12(19)13(14)20/h5-6H2,1-4H3
• InChIKey: JQFNHASLDYYLIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(tert-butylsulfanyl)methyl]-4,5,6,7-tetrafluoro-1-benzofuran-3-carboxylate
• IUPAC传统名: ethyl 2-[(tert-butylsulfanyl)methyl]-4,5,6,7-tetrafluoro-1-benzofuran-3-carboxylate
• 别名: ethyl 2-[(tert-butylthio)methyl]-4,5,6,7-tetrafluorobenzo[b]furan-3-carboxylate

登记号

• MDL号: MFCD00832761
• PubChem SID: 162083080
• PubChem CID: 2781492

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.4412103
• LogD (pH = 7.4): 4.4412103
• Log P: 4.4412103
• 摩尔折射率: 84.0188 cm^3
• 极化性: 32.161007 Å^3
• 极化表面积: 39.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true