{[4-(dimethyliminiumyl)-1,4-dihydropyridin-1-yl]sulfonyl}[(2,2,2-trifluoroethoxy)carbonyl]azanide

• ChemBase编号: 254803
• 分子式: C10H12F3N3O4S
• 平均质量: 327.2801896
• 单一同位素质量: 327.05006154
• SMILES: S(=O)(=O)([N-]C(=O)OCC(F)(F)F)n1ccc(=[N+](C)C)cc1
• Canonical SMILES: O=C([N-]S(=O)(=O)n1ccc(=[N+](C)C)cc1)OCC(F)(F)F
• InChI: InChI=1S/C10H12F3N3O4S/c1-15(2)8-3-5-16(6-4-8)21(18,19)14-9(17)20-7-10(11,12)13/h3-6H,7H2,1-2H3
• InChIKey: MUUCSZNZSIZLAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(dimethyliminiumyl)-1,4-dihydropyridin-1-yl]sulfonyl}[(2,2,2-trifluoroethoxy)carbonyl]azanide
• IUPAC传统名: [4-(dimethyliminio)pyridin-1-ylsulfonyl][(2,2,2-trifluoroethoxy)carbonyl]azanide
• 别名: {[4-(dimethyliminiumyl)-1,4-dihydropyridine-1-]sulfonyl}[(2,2,2-trifluoroethoxy)carbonyl]azanide

登记号

• MDL号: MFCD09863381
• PubChem SID: 164310713
• PubChem CID: 43810508

理论计算性质

• Acid pKa: 2.6128469
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.637958
• LogD (pH = 7.4): -0.6374062
• Log P: -2.7944546
• 摩尔折射率: 78.463 cm^3
• 极化性: 25.620571 Å^3
• 极化表面积: 75.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.092

产品相关信息

• 纯度: 95%