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

• ChemBase编号: 12079
• 分子式: C14H9F13O3S
• 平均质量: 504.2637016
• 单一同位素质量: 504.00648201
• SMILES: FC(C(C(C(C(C(COS(=O)(=O)c1ccc(cc1)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(COS(=O)(=O)c1ccc(cc1)C)F
• InChI: InChI=1S/C14H9F13O3S/c1-7-2-4-8(5-3-7)31(28,29)30-6-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2-5H,6H2,1H3
• InChIKey: OHRRWZZYRZXFNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-methylbenzene-1-sulfonate
• IUPAC传统名: 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-methylbenzenesulfonate
• 别名: 1H,1H-Perfluoroheptyl p-toluenesulfonate

登记号

• CAS号: 216144-94-4
• MDL号: MFCD04038337
• PubChem SID: 160975386
• PubChem CID: 4983457

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.5038443
• LogD (pH = 7.4): 6.5038443
• Log P: 6.5038443
• 摩尔折射率: 74.9941 cm^3
• 极化性: 28.961042 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%