1-chloromethanesulfonyl-3,5-bis(trifluoromethyl)benzene

• ChemBase编号: 95683
• 分子式: C9H5ClF6O2S
• 平均质量: 326.6432192
• 单一同位素质量: 325.9602974
• SMILES: S(=O)(=O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CCl
• Canonical SMILES: ClCS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H5ClF6O2S/c10-4-19(17,18)7-2-5(8(11,12)13)1-6(3-7)9(14,15)16/h1-3H,4H2
• InChIKey: REJBLWKZAHZZKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-chloromethanesulfonyl-3,5-bis(trifluoromethyl)benzene
• IUPAC传统名: 1-chloromethanesulfonyl-3,5-bis(trifluoromethyl)benzene
• 别名: 3,5-bis(trifluoromethyl)phenyl chloromethyl sulphone

登记号

• MDL号: MFCD01313738
• PubChem SID: 162082332
• PubChem CID: 2780226

理论计算性质

• Acid pKa: 18.96474
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3426213
• LogD (pH = 7.4): 3.3426213
• Log P: 3.3426213
• 摩尔折射率: 56.0996 cm^3
• 极化性: 21.265457 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