tert-butyl 2-({4-[diphenyl(trifluoromethanesulfonyloxy)-$l^{4}-sulfanyl]naphthalen-1-yl}oxy)acetate

• ChemBase编号: 97113
• 分子式: C29H27F3O6S2
• 平均质量: 592.6462896
• 单一同位素质量: 592.12011524
• SMILES: S(=O)(=O)(OS(c1c2c(c(cc1)OCC(=O)OC(C)(C)C)cccc2)(c1ccccc1)c1ccccc1)C(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)COc1ccc(c2c1cccc2)S(c1ccccc1)(c1ccccc1)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C29H27F3O6S2/c1-28(2,3)37-27(33)20-36-25-18-19-26(24-17-11-10-16-23(24)25)39(21-12-6-4-7-13-21,22-14-8-5-9-15-22)38-40(34,35)29(30,31)32/h4-19H,20H2,1-3H3
• InChIKey: KIWHRASQBGLVNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-({4-[diphenyl(trifluoromethanesulfonyloxy)-$l^{4}-sulfanyl]naphthalen-1-yl}oxy)acetate
• IUPAC传统名: tert-butyl 2-({4-[diphenyl(trifluoromethanesulfonyloxy)-$l^{4}-sulfanyl]naphthalen-1-yl}oxy)acetate
• 别名: t-Butyl 2-[4-(diphenylsulphonium)naphtoxy] acetate, triflate salt

登记号

• MDL号: MFCD04039252
• PubChem SID: 162083734
• PubChem CID: 2782320

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 8.2973
• LogD (pH = 7.4): 8.2973
• Log P: 8.2973
• 摩尔折射率: 145.5189 cm^3
• 极化性: 59.105656 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: 145-146°C

安全信息

• 保存注意事项: Irritant

详细说明

Apollo Scientific Ltd - PC3993

Photoinitiator/Photoacid Generator