4-[4-(trifluoromethanesulfonyloxy)benzenesulfonyl]phenyl trifluoromethanesulfonate

• ChemBase编号: 97783
• 分子式: C14H8F6O8S3
• 平均质量: 514.3939392
• 单一同位素质量: 513.92854954
• SMILES: S(=O)(=O)(c1ccc(cc1)OS(=O)(=O)C(F)(F)F)c1ccc(cc1)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)OS(=O)(=O)C(F)(F)F)(F)F
• InChI: InChI=1S/C14H8F6O8S3/c15-13(16,17)30(23,24)27-9-1-5-11(6-2-9)29(21,22)12-7-3-10(4-8-12)28-31(25,26)14(18,19)20/h1-8H
• InChIKey: DVNATAWRXVKURV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(trifluoromethanesulfonyloxy)benzenesulfonyl]phenyl trifluoromethanesulfonate
• IUPAC传统名: 4-[4-(trifluoromethanesulfonyloxy)benzenesulfonyl]phenyl trifluoromethanesulfonate
• 别名: 1,1'-Sulphonylbis(4-{[(trifluoromethyl)sulphonyl]oxy}benzene); 4,4'-Bis-{[(trifluoromethyl)sulphonyl]oxy}diphenyl sulphone

登记号

• CAS号: 17763-90-5
• PubChem SID: 162084334
• PubChem CID: 22336577

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.349501
• LogD (pH = 7.4): 5.349501
• Log P: 5.349501
• 摩尔折射率: 89.9578 cm^3
• 极化性: 37.292522 Å^3
• 极化表面积: 120.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 108-115°C

安全信息

• 保存注意事项: Harmful/Irritant