3-cyano-2,4-bis(2,2,2-trifluoroethoxy)benzene-1-sulfonyl chloride

• ChemBase编号: 95965
• 分子式: C11H6ClF6NO4S
• 平均质量: 397.6780592
• 单一同位素质量: 396.96102568
• SMILES: S(=O)(=O)(c1ccc(c(c1OCC(F)(F)F)C#N)OCC(F)(F)F)Cl
• Canonical SMILES: N#Cc1c(ccc(c1OCC(F)(F)F)S(=O)(=O)Cl)OCC(F)(F)F
• InChI: InChI=1S/C11H6ClF6NO4S/c12-24(20,21)8-2-1-7(22-4-10(13,14)15)6(3-19)9(8)23-5-11(16,17)18/h1-2H,4-5H2
• InChIKey: MKJZVWSHUHCPDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-2,4-bis(2,2,2-trifluoroethoxy)benzene-1-sulfonyl chloride
• IUPAC传统名: 3-cyano-2,4-bis(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
• 别名: 3-cyano-2,4-bis(2,2,2-trifluoroethoxy)benzenesulphonyl chloride

登记号

• MDL号: MFCD01764101
• PubChem SID: 162082614
• PubChem CID: 2780725

理论计算性质

• Acid pKa: 19.555845
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.370495
• LogD (pH = 7.4): 3.370495
• Log P: 3.370495
• 摩尔折射率: 69.8004 cm^3
• 极化性: 26.554155 Å^3
• 极化表面积: 76.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true