3-methyl-1-[(2,2,2-trichloroethoxy)sulfonyl]-1H-imidazol-3-ium trifluoromethanesulfonate

• ChemBase编号: 178953
• 分子式: C7H8Cl3F3N2O6S2
• 平均质量: 443.6324296
• 单一同位素质量: 441.88414569
• SMILES: C(COS(=O)(=O)n1cc[n+](c1)C)(Cl)(Cl)Cl.C(F)(F)(F)S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.C[n+]1ccn(c1)S(=O)(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C6H8Cl3N2O3S.CHF3O3S/c1-10-2-3-11(5-10)15(12,13)14-4-6(7,8)9;2-1(3,4)8(5,6)7/h2-3,5H,4H2,1H3;(H,5,6,7)/q+1;/p-1
• InChIKey: RCNDUSSSXMVXGQ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[(2,2,2-trichloroethoxy)sulfonyl]-1H-imidazol-3-ium trifluoromethanesulfonate
• IUPAC传统名: 1-methyl-3-(2,2,2-trichloroethoxysulfonyl)imidazol-1-ium triflate
• 别名: 1-Methyl-3-[(2,2,2-trichloroethoxy)sulfonyl]-1H-imidazolium 1,1,1-Trifluoromethanesulfonate; 2,2,2-Trichloroethoxysulfuryl-N-methylimidazolium Triflate

登记号

• CAS号: 903587-97-3
• PubChem SID: 164234863
• PubChem CID: 11561326

理论计算性质

• Acid pKa: 18.622366
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8067663
• LogD (pH = 7.4): -2.8067663
• Log P: -2.8067663
• 摩尔折射率: 58.5034 cm^3
• 极化性: 23.644035 Å^3
• 极化表面积: 52.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - T774135

A reagent for introduction of 2,2,2-trichloroethyl-protected sulfates into monosaccharides.

参考文献

• Ingram, L.J., et al.: Angew. Chem. Int. Ed., 45, 3503 (2006).