pentafluorophenyl 2,3,4,5,6-pentamethylbenzene-1-sulfonate

• ChemBase编号: 40339
• 分子式: C17H15F5O3S
• 平均质量: 394.356216
• 单一同位素质量: 394.06620644
• SMILES: S(=O)(=O)(c1c(c(c(c(c1C)C)C)C)C)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Cc1c(C)c(C)c(c(c1S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F)C)C
• InChI: InChI=1S/C17H15F5O3S/c1-6-7(2)9(4)17(10(5)8(6)3)26(23,24)25-16-14(21)12(19)11(18)13(20)15(16)22/h1-5H3
• InChIKey: JGEDRIPJERBADH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl 2,3,4,5,6-pentamethylbenzene-1-sulfonate
• IUPAC传统名: pentafluorophenyl 2,3,4,5,6-pentamethylbenzenesulfonate
• 别名: 2,3,4,5,6-Pentafluorophenyl 2,3,4,5,6-pentamethylbenzenesulfonate; 2,3,4,5,6-Pentafluorophenyl 2,3,4,5,6-pentamethylbenzenesulphonate

登记号

• MDL号: MFCD05975144
• PubChem SID: 162045102
• PubChem CID: 2782926

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.4706883
• LogD (pH = 7.4): 6.4706883
• Log P: 6.4706883
• 摩尔折射率: 87.2284 cm^3
• 极化性: 32.37052 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 151 - 153 °C; 151-153°C

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%