pentafluorophenyl 4-methylbenzene-1-sulfonate

• ChemBase编号: 39861
• 分子式: C13H7F5O3S
• 平均质量: 338.249896
• 单一同位素质量: 338.00360618
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)OS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C13H7F5O3S/c1-6-2-4-7(5-3-6)22(19,20)21-13-11(17)9(15)8(14)10(16)12(13)18/h2-5H,1H3
• InChIKey: IMTDUXYMXVJZPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl 4-methylbenzene-1-sulfonate
• IUPAC传统名: pentafluorophenyl 4-methylbenzenesulfonate
• 别名: 2,3,4,5,6-Pentafluorophenyl 4-methylbenzenesulphonate; 2,3,4,5,6-Pentafluorophenyl 4-methylbenzenesulfonate

登记号

• CAS号: 2069-36-5
• MDL号: MFCD00060056
• PubChem SID: 161003168
• PubChem CID: 639958

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4170027
• LogD (pH = 7.4): 4.4170027
• Log P: 4.4170027
• 摩尔折射率: 67.0636 cm^3
• 极化性: 25.48695 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: true

分子性质

理化性质

• 熔点: 65 - 67 °C; 65-67°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%