pyridin-3-yl trifluoromethanesulfonate

• ChemBase编号: 177211
• 分子式: C6H4F3NO3S
• 平均质量: 227.1610696
• 单一同位素质量: 226.98639865
• SMILES: c1ccncc1OS(=O)(=O)C(F)(F)F
• Canonical SMILES: O=S(=O)(C(F)(F)F)Oc1cccnc1
• InChI: InChI=1S/C6H4F3NO3S/c7-6(8,9)14(11,12)13-5-2-1-3-10-4-5/h1-4H
• InChIKey: ZRNDSLLIAOLRJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pyridin-3-yl trifluoromethanesulfonate
• IUPAC传统名: pyridin-3-yl trifluoromethanesulfonate
• 别名: 3-Trifluoromethanesulfonyloxypyridine; 3-Pyridyl Triflate; 1,1,1-Trifluoro-methanesulfonic Acid 3-Pyridinyl Ester; 3-Pyridyl Trifluoromethanesulfonate

登记号

• CAS号: 107658-27-5
• PubChem SID: 164233121
• PubChem CID: 11031579

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9622588
• LogD (pH = 7.4): 1.9662329
• Log P: 1.9662838
• 摩尔折射率: 39.0849 cm^3
• 极化性: 15.916706 Å^3
• 极化表面积: 56.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Light Yellow Oil