pentafluorophenyl 3-(trifluoromethyl)benzene-1-sulfonate

• ChemBase编号: 39863
• 分子式: C13H4F8O3S
• 平均质量: 392.2212856
• 单一同位素质量: 391.97534075
• SMILES: c1(cccc(c1)C(F)(F)F)S(=O)(=O)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Fc1c(OS(=O)(=O)c2cccc(c2)C(F)(F)F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C13H4F8O3S/c14-7-8(15)10(17)12(11(18)9(7)16)24-25(22,23)6-3-1-2-5(4-6)13(19,20)21/h1-4H
• InChIKey: UPUKINIZGPNNNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl 3-(trifluoromethyl)benzene-1-sulfonate
• IUPAC传统名: pentafluorophenyl 3-(trifluoromethyl)benzenesulfonate
• 别名: 2,3,4,5,6-pentafluorophenyl 3-(trifluoromethyl)benzenesulphonate; 2,3,4,5,6-Pentafluorophenyl 3-(trifluoromethyl)-benzenesulfonate; 2,3,4,5,6-pentafluorophenyl 3-(trifluoromethyl)benzenesulfonate

登记号

• MDL号: MFCD05975128
• PubChem SID: 161003170
• PubChem CID: 2783104

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.78143
• LogD (pH = 7.4): 4.78143
• Log P: 4.78143
• 摩尔折射率: 67.9961 cm^3
• 极化性: 25.480526 Å^3
• 极化表面积: 43.37 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

• 熔点: Oil

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%