1-(2,5-difluorophenyl)-2-trifluoromethanesulfonylethan-1-one

• ChemBase编号: 98508
• 分子式: C9H5F5O3S
• 平均质量: 288.191216
• 单一同位素质量: 287.98795612
• SMILES: Fc1c(cc(cc1)F)C(=O)CS(=O)(=O)C(F)(F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)CS(=O)(=O)C(F)(F)F)F
• InChI: InChI=1S/C9H5F5O3S/c10-5-1-2-7(11)6(3-5)8(15)4-18(16,17)9(12,13)14/h1-3H,4H2
• InChIKey: NDXMJEMCYZEIMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-difluorophenyl)-2-trifluoromethanesulfonylethan-1-one
• IUPAC传统名: 1-(2,5-difluorophenyl)-2-trifluoromethanesulfonylethanone
• 别名: 2-(2,5-Difluorophenyl)-2-oxoethyl trifluoromethyl sulphone; 2,5-Difluoro-3-{[(trifluoromethyl)sulphonyl]acetyl}benzene; 1-(2,5-Difluorophenyl)-2-[(trifluoromethyl)sulphonyl]ethan-1-one; 2',5'-Difluoro-2-(trifluoromethylsulphonyl)acetophenone

登记号

• PubChem SID: 162105230
• PubChem CID: 56776503

理论计算性质

• Acid pKa: 3.8784828
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1739877
• LogD (pH = 7.4): 0.003387976
• Log P: 2.7816327
• 摩尔折射率: 50.4485 cm^3
• 极化性: 19.513374 Å^3
• 极化表面积: 51.21 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: 57-58°C

安全信息

• 保存注意事项: Harmful/Irritant