4,5,6,7-tetrafluoro-2-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)-1-benzofuran

• ChemBase编号: 96446
• 分子式: C16H7F7OS
• 平均质量: 380.2800024
• 单一同位素质量: 380.01058338
• SMILES: o1c2c(c(c(c(c2F)F)F)F)cc1CSc1cc(ccc1)C(F)(F)F
• Canonical SMILES: Fc1c(F)c(F)c(c2c1cc(o2)CSc1cccc(c1)C(F)(F)F)F
• InChI: InChI=1S/C16H7F7OS/c17-11-10-5-8(24-15(10)14(20)13(19)12(11)18)6-25-9-3-1-2-7(4-9)16(21,22)23/h1-5H,6H2
• InChIKey: DEIOJBPCZMWGPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5,6,7-tetrafluoro-2-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)-1-benzofuran
• IUPAC传统名: 4,5,6,7-tetrafluoro-2-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)-1-benzofuran
• 别名: 4,5,6,7-tetrafluoro-2-({[3-(trifluoromethyl)phenyl]thio}methyl)benzo[b]furan

登记号

• MDL号: MFCD00111385
• PubChem SID: 162083095
• PubChem CID: 2781515

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 5.5940313
• LogD (pH = 7.4): 5.5940313
• Log P: 5.5940313
• 摩尔折射率: 79.1906 cm^3
• 极化性: 29.378025 Å^3
• 极化表面积: 13.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false