(pentafluorophenyl)methyl 4-methylbenzene-1-sulfonate

• ChemBase编号: 9595
• 分子式: C14H9F5O3S
• 平均质量: 352.276476
• 单一同位素质量: 352.01925625
• SMILES: c1(c(c(c(c(c1F)COS(=O)(=O)c1ccc(cc1)C)F)F)F)F
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C14H9F5O3S/c1-7-2-4-8(5-3-7)23(20,21)22-6-9-10(15)12(17)14(19)13(18)11(9)16/h2-5H,6H2,1H3
• InChIKey: BKNSDBYJUGNUDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (pentafluorophenyl)methyl 4-methylbenzene-1-sulfonate
• IUPAC传统名: (pentafluorophenyl)methyl 4-methylbenzenesulfonate
• 别名: Pentafluorobenzyl p-toluenesulfonate; Pentafluorobenzyl 4-methylbenzenesulphonate; Pentafluorobenzyl tosylate; Pentafluorobenzyl toluene-4-sulphonate 98%

登记号

• CAS号: 4455-09-8; 32974-36-0
• MDL号: MFCD06248628
• PubChem SID: 160972902
• PubChem CID: 2775939

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4835176
• LogD (pH = 7.4): 4.4835176
• Log P: 4.4835176
• 摩尔折射率: 71.8986 cm^3
• 极化性: 27.285116 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 38°C; 78°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: 98%