[3,5-bis(trifluoromethyl)phenyl]methanesulfonyl chloride

• ChemBase编号: 813576
• 分子式: C9H5ClF6O2S
• 平均质量: 326.6432192
• 单一同位素质量: 325.9602974
• SMILES: S(=O)(=O)(Cl)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1cc(cc(c1)C(F)(F)F)CS(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C9H5ClF6O2S/c10-19(17,18)4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16/h1-3H,4H2
• InChIKey: XLLFBEQKESGDJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3,5-bis(trifluoromethyl)phenyl]methanesulfonyl chloride
• IUPAC传统名: [3,5-bis(trifluoromethyl)phenyl]methanesulfonyl chloride
• 别名: ([3,5-BIS(TRIFLUOROMETHYL)PHENYL]METHYL)SULFONYL CHLORIDE

理论计算性质

• Acid pKa: 17.986502
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.437382
• LogD (pH = 7.4): 3.437382
• Log P: 3.437382
• 摩尔折射率: 56.787 cm^3
• 极化性: 21.340921 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%