pentafluorophenyl 2,4,6-tris(propan-2-yl)benzene-1-sulfonate

• ChemBase编号: 40341
• 分子式: C21H23F5O3S
• 平均质量: 450.462536
• 单一同位素质量: 450.1288067
• SMILES: S(=O)(=O)(c1c(cc(cc1C(C)C)C(C)C)C(C)C)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: CC(c1cc(cc(c1S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F)C(C)C)C(C)C)C
• InChI: InChI=1S/C21H23F5O3S/c1-9(2)12-7-13(10(3)4)21(14(8-12)11(5)6)30(27,28)29-20-18(25)16(23)15(22)17(24)19(20)26/h7-11H,1-6H3
• InChIKey: WIIABLQTWRDMEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl 2,4,6-tris(propan-2-yl)benzene-1-sulfonate
• IUPAC传统名: pentafluorophenyl 2,4,6-triisopropylbenzenesulfonate
• 别名: 2,3,4,5,6-pentafluorophenyl 2,4,6-triisopropylbenzenesulphonate; 2,3,4,5,6-Pentafluorophenyl 2,4,6-triisopropylbenzenesulfonate

登记号

• MDL号: MFCD05975146
• PubChem SID: 162045104
• PubChem CID: 2783114

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.638609
• LogD (pH = 7.4): 7.638609
• Log P: 7.638609
• 摩尔折射率: 104.5948 cm^3
• 极化性: 39.717503 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 42 - 43 °C; 42-43°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%