(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)(phenyl)iodanium trifluoromethanesulfonate

• ChemBase编号: 122244
• 分子式: C14H16F3IN2O3S
• 平均质量: 476.2531196
• 单一同位素质量: 475.98784604
• SMILES: c1(c(n(nc1C)CC)C)[I+]c1ccccc1.S(=O)(=O)(C(F)(F)F)[O-]
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.CCn1nc(c(c1C)[I+]c1ccccc1)C
• InChI: InChI=1S/C13H16IN2.CHF3O3S/c1-4-16-11(3)13(10(2)15-16)14-12-8-6-5-7-9-12;2-1(3,4)8(5,6)7/h5-9H,4H2,1-3H3;(H,5,6,7)/q+1;/p-1
• InChIKey: LRQRGJMUMHKGAV-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: (1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)(phenyl)iodanium trifluoromethanesulfonate
• IUPAC传统名: (1-ethyl-3,5-dimethylpyrazol-4-yl)(phenyl)iodanium triflate
• 别名: (1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)(phenyl)iodonium trifluoromethanesulfonate

登记号

• PubChem SID: 162216597
• PubChem CID: 52995306

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.678792
• LogD (pH = 7.4): 3.679002
• Log P: 3.679005
• 摩尔折射率: 88.288 cm^3
• 极化性: 32.052628 Å^3
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: CF3SO3-