3-({[3,5-bis(trifluoromethyl)phenyl]sulfanyl}methyl)-2,5-dichlorothiophene

• ChemBase编号: 95664
• 分子式: C13H6Cl2F6S2
• 平均质量: 411.2131592
• 单一同位素质量: 409.91921687
• SMILES: s1c(c(cc1Cl)CSc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cl
• Canonical SMILES: Clc1sc(c(c1)CSc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cl
• InChI: InChI=1S/C13H6Cl2F6S2/c14-10-1-6(11(15)23-10)5-22-9-3-7(12(16,17)18)2-8(4-9)13(19,20)21/h1-4H,5H2
• InChIKey: GYWIHBDBNZRSRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3,5-bis(trifluoromethyl)phenyl]sulfanyl}methyl)-2,5-dichlorothiophene
• IUPAC传统名: 3-({[3,5-bis(trifluoromethyl)phenyl]sulfanyl}methyl)-2,5-dichlorothiophene
• 别名: 3-({[3,5-bis(trifluoromethyl)phenyl]thio}methyl)-2,5-dichlorothiophene

登记号

• MDL号: MFCD01570043
• PubChem SID: 162082313
• PubChem CID: 2780198

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 7.2983785
• LogD (pH = 7.4): 7.2983785
• Log P: 7.2983785
• 摩尔折射率: 80.4613 cm^3
• 极化性: 30.079916 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false