1-(trifluoromethanesulfonylmethyl)-2-(trifluoromethoxy)benzene

• ChemBase编号: 98177
• 分子式: C9H6F6O3S
• 平均质量: 308.1975592
• 单一同位素质量: 307.99418437
• SMILES: S(=O)(=O)(C(F)(F)F)Cc1c(cccc1)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccccc1CS(=O)(=O)C(F)(F)F)(F)F
• InChI: InChI=1S/C9H6F6O3S/c10-8(11,12)18-7-4-2-1-3-6(7)5-19(16,17)9(13,14)15/h1-4H,5H2
• InChIKey: HIAONSTWHRDSLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(trifluoromethanesulfonylmethyl)-2-(trifluoromethoxy)benzene
• IUPAC传统名: 1-(trifluoromethanesulfonylmethyl)-2-(trifluoromethoxy)benzene
• 别名: 1-(Trifluoromethoxy)-2-{[(trifluoromethyl)sulphonyl]methyl}benzene; alpha,alpha,alpha-Trifluoro-2-{[(trifluoromethyl)sulphonyl]methyl}anisole; 2-(Trifluoromethoxy)benzyl trifluoromethyl sulphone

登记号

• PubChem SID: 162105078
• PubChem CID: 56776504

理论计算性质

• Acid pKa: 17.758724
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.115213
• LogD (pH = 7.4): 4.115213
• Log P: 4.115213
• 摩尔折射率: 47.9629 cm^3
• 极化性: 20.14626 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant