2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}ethyl 2,3,3-trichloroprop-2-enoate

• ChemBase编号: 95406
• 分子式: C11H7Cl3F3NO4S
• 平均质量: 412.5967896
• 单一同位素质量: 410.91134641
• SMILES: S(=O)(=O)(c1ncc(cc1)C(F)(F)F)CCOC(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: ClC(=C(C(=O)OCCS(=O)(=O)c1ccc(cn1)C(F)(F)F)Cl)Cl
• InChI: InChI=1S/C11H7Cl3F3NO4S/c12-8(9(13)14)10(19)22-3-4-23(20,21)7-2-1-6(5-18-7)11(15,16)17/h1-2,5H,3-4H2
• InChIKey: PIQNHJLZQDXKCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}ethyl 2,3,3-trichloroprop-2-enoate
• IUPAC传统名: 2-[5-(trifluoromethyl)pyridin-2-ylsulfonyl]ethyl 2,3,3-trichloroprop-2-enoate
• 别名: 2-{[5-(trifluoromethyl)-2-pyridyl]sulphonyl}ethyl 2,3,3-trichloroacrylate

登记号

• MDL号: MFCD00102614
• PubChem SID: 162082055
• PubChem CID: 2779715

理论计算性质

• Acid pKa: 18.051416
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1043077
• LogD (pH = 7.4): 3.1043077
• Log P: 3.1043077
• 摩尔折射率: 88.9777 cm^3
• 极化性: 30.682276 Å^3
• 极化表面积: 73.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true