2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-methylbenzene-1-sulfonate

• ChemBase编号: 7693
• 分子式: C14H10F12O3S
• 平均质量: 486.2732384
• 单一同位素质量: 486.01590382
• SMILES: c1c(ccc(c1)S(=O)(=O)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C
• Canonical SMILES: FC(C(C(C(C(C(COS(=O)(=O)c1ccc(cc1)C)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C14H10F12O3S/c1-7-2-4-8(5-3-7)30(27,28)29-6-10(17,18)12(21,22)14(25,26)13(23,24)11(19,20)9(15)16/h2-5,9H,6H2,1H3
• InChIKey: OXJVZWUUXGCJLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-methylbenzene-1-sulfonate
• IUPAC传统名: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 4-methylbenzenesulfonate
• 别名: 1H,1H,7H-Dodecafluoroheptyl p-toluenesulfonate; 1H,1H,7H-Perfluoroheptyl 4-toluenesulphonate 95%

登记号

• CAS号: 424-16-8
• MDL号: MFCD00490197
• PubChem SID: 160971000
• PubChem CID: 562853

理论计算性质

• Acid pKa: 19.78678
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.015084
• LogD (pH = 7.4): 6.015084
• Log P: 6.015084
• 摩尔折射率: 74.1044 cm^3
• 极化性: 28.88513 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 32°C
• 沸点: 126°C/0.5mm
• 闪点: none°C
• 折射率: 1.4123

安全信息

• 保存注意事项: Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95%