2,2-dimethyl-4-oxo-7-(trifluoromethanesulfonyloxy)-2,4-dihydro-1,3-benzodioxin-5-yl trifluoromethanesulfonate

• ChemBase编号: 53734
• 分子式: C12H8F6O9S2
• 平均质量: 474.3069392
• 单一同位素质量: 473.95139316
• SMILES: S(=O)(=O)(C(F)(F)F)Oc1c2C(=O)OC(Oc2cc(OS(=O)(=O)C(F)(F)F)c1)(C)C
• Canonical SMILES: O=C1OC(C)(C)Oc2c1c(cc(c2)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C12H8F6O9S2/c1-10(2)24-6-3-5(26-28(20,21)11(13,14)15)4-7(8(6)9(19)25-10)27-29(22,23)12(16,17)18/h3-4H,1-2H3
• InChIKey: STZNGFVMXJHHIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-4-oxo-7-(trifluoromethanesulfonyloxy)-2,4-dihydro-1,3-benzodioxin-5-yl trifluoromethanesulfonate
• IUPAC传统名: 2,2-dimethyl-4-oxo-7-(trifluoromethanesulfonyloxy)-1,3-benzodioxin-5-yl trifluoromethanesulfonate
• 别名: 2,2-Dimethyl-4-oxo-7-[(trifluoromethane)sulfonylox y]-2,4-dihydro-1,3-benzodioxin-5-yltrifluorometha; 2,2-dimethyl-4-oxo-7-[(trifluoromethane)sulfonyloxy]-2,4-dihydro-1,3-benzodioxin-5-yltrifluoromethanesulfonate

登记号

• MDL号: MFCD18157650
• PubChem SID: 162058497
• PubChem CID: 53396421

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.456644
• LogD (pH = 7.4): 4.456644
• Log P: 4.456644
• 摩尔折射率: 77.6187 cm^3
• 极化性: 31.759918 Å^3
• 极化表面积: 122.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%