2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 4-methylbenzene-1-sulfonate

• ChemBase编号: 12088
• 分子式: C13H9F11O3S
• 平均质量: 454.2561952
• 单一同位素质量: 454.00967557
• SMILES: C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)OS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: FC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(COS(=O)(=O)c1ccc(cc1)C)F
• InChI: InChI=1S/C13H9F11O3S/c1-7-2-4-8(5-3-7)28(25,26)27-6-9(14,15)10(16,17)11(18,19)12(20,21)13(22,23)24/h2-5H,6H2,1H3
• InChIKey: HDIPCCMMPQAPRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 4-methylbenzene-1-sulfonate
• IUPAC传统名: 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 4-methylbenzenesulfonate
• 别名: 1H,1H-Perfluorohexyl p-toluenesulfonate; 1H,1H-Perfluorohexyl tosylate; 1H,1H-Perfluorohexyl 4-toluenesulphonate 97%

登记号

• CAS号: 355-77-1
• MDL号: MFCD04038342
• PubChem SID: 160975395
• PubChem CID: 2782407

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.8032017
• LogD (pH = 7.4): 5.8032017
• Log P: 5.8032017
• 摩尔折射率: 70.3261 cm^3
• 极化性: 27.131084 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

安全信息

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

产品相关信息

• 纯度: 97%