tert-butyl 2-{4-[diphenyl(trifluoromethanesulfonyloxy)-$l^{4}-sulfanyl]phenoxy}acetate

• ChemBase编号: 97112
• 分子式: C25H25F3O6S2
• 平均质量: 542.5876096
• 单一同位素质量: 542.10446518
• SMILES: S(=O)(=O)(C(F)(F)F)OS(c1ccc(cc1)OCC(=O)OC(C)(C)C)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)COc1ccc(cc1)S(c1ccccc1)(c1ccccc1)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C25H25F3O6S2/c1-24(2,3)33-23(29)18-32-19-14-16-22(17-15-19)35(20-10-6-4-7-11-20,21-12-8-5-9-13-21)34-36(30,31)25(26,27)28/h4-17H,18H2,1-3H3
• InChIKey: VZJISFDHJOINFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-{4-[diphenyl(trifluoromethanesulfonyloxy)-$l^{4}-sulfanyl]phenoxy}acetate
• IUPAC传统名: tert-butyl 2-{4-[diphenyl(trifluoromethanesulfonyloxy)-$l^{4}-sulfanyl]phenoxy}acetate
• 别名: tert-Butyl 2-[4-(diphenylsulphonium)phenoxy] acetate, triflate salt

登记号

• MDL号: MFCD02683567
• PubChem SID: 162083733
• PubChem CID: 2782318

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 7.2951
• LogD (pH = 7.4): 7.2951
• Log P: 7.2951
• 摩尔折射率: 129.0687 cm^3
• 极化性: 51.711334 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 106-107°C

安全信息

• 保存注意事项: Corrosive

详细说明

Apollo Scientific Ltd - PC3992

Photoinitiator/Photoacid Generator