2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-methylbenzene-1-sulfonate

• ChemBase编号: 7723
• 分子式: C16H10F16O3S
• 平均质量: 586.2882512
• 单一同位素质量: 586.0095167
• SMILES: C(C(C(C(C(C(C(COS(=O)(=O)c1ccc(cc1)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(C(COS(=O)(=O)c1ccc(cc1)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C16H10F16O3S/c1-7-2-4-8(5-3-7)36(33,34)35-6-10(19,20)12(23,24)14(27,28)16(31,32)15(29,30)13(25,26)11(21,22)9(17)18/h2-5,9H,6H2,1H3
• InChIKey: PMXVBJFBLLGPKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-methylbenzene-1-sulfonate
• IUPAC传统名: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 4-methylbenzenesulfonate
• 别名: 1H,1H,9H-Perfluorononyl (4-methylphenyl)sulphonate 95%; 1H,1H,9H-Perfluorononyl p-toluenesulfonate

登记号

• CAS号: 864-23-3
• MDL号: MFCD00085895
• PubChem SID: 160971030
• PubChem CID: 2776265

理论计算性质

• Acid pKa: 19.78678
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.4163694
• LogD (pH = 7.4): 7.4163694
• Log P: 7.4163694
• 摩尔折射率: 83.4404 cm^3
• 极化性: 32.563663 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 46.5°C
• 沸点: 171.5°C/2.3mm
• 闪点: none°C

安全信息

• 保存注意事项: Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95%