4-[3,5-bis(trifluoromethyl)phenyl]benzene-1-sulfonyl chloride

• ChemBase编号: 93978
• 分子式: C14H7ClF6O2S
• 平均质量: 388.7125992
• 单一同位素质量: 387.97594746
• SMILES: S(=O)(=O)(c1ccc(cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cl
• Canonical SMILES: FC(c1cc(cc(c1)c1ccc(cc1)S(=O)(=O)Cl)C(F)(F)F)(F)F
• InChI: InChI=1S/C14H7ClF6O2S/c15-24(22,23)12-3-1-8(2-4-12)9-5-10(13(16,17)18)7-11(6-9)14(19,20)21/h1-7H
• InChIKey: ASKQXUWYESLZKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3,5-bis(trifluoromethyl)phenyl]benzene-1-sulfonyl chloride
• IUPAC传统名: 4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonyl chloride
• 别名: 3',5'-Bis(trifluoromethyl)-[1,1'-biphenyl]-4-sulphonyl chloride; 4-[3,5-Bis(trifluoromethyl)phenyl]benzenesulphonyl chloride

登记号

• MDL号: MFCD01631924
• PubChem SID: 162080633
• PubChem CID: 2782756

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.322471
• LogD (pH = 7.4): 5.322471
• Log P: 5.322471
• 摩尔折射率: 77.3358 cm^3
• 极化性: 29.806973 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: false

分子性质

安全信息

• 保存注意事项: Corrosive/Store under Argon