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

• ChemBase编号: 96445
• 分子式: C15H6Cl2F4OS
• 平均质量: 381.1721528
• 单一同位素质量: 379.94525405
• SMILES: o1c2c(c(c(c(c2F)F)F)F)cc1CSc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)SCc1oc2c(c1)c(F)c(c(c2F)F)F
• InChI: InChI=1S/C15H6Cl2F4OS/c16-6-1-2-10(9(17)3-6)23-5-7-4-8-11(18)12(19)13(20)14(21)15(8)22-7/h1-4H,5H2
• InChIKey: BJOWRCQCMIANSQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00111383
• PubChem SID: 162083094
• PubChem CID: 2781513

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 5.924272
• LogD (pH = 7.4): 5.924272
• Log P: 5.924272
• 摩尔折射率: 82.8265 cm^3
• 极化性: 31.904308 Å^3
• 极化表面积: 13.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false