2-{4-[3,5-diiodo-4-(oxiran-2-ylmethoxy)benzenesulfonyl]-2,6-diiodophenoxymethyl}oxirane

• ChemBase编号: 82214
• 分子式: C18H14I4O6S
• 平均质量: 865.98304
• 单一同位素质量: 865.66900117
• SMILES: S(=O)(=O)(c1cc(c(c(c1)I)OCC1OC1)I)c1cc(c(c(c1)I)OCC1OC1)I
• Canonical SMILES: Ic1cc(cc(c1OCC1OC1)I)S(=O)(=O)c1cc(I)c(c(c1)I)OCC1OC1
• InChI: InChI=1S/C18H14I4O6S/c19-13-1-11(2-14(20)17(13)27-7-9-5-25-9)29(23,24)12-3-15(21)18(16(22)4-12)28-8-10-6-26-10/h1-4,9-10H,5-8H2
• InChIKey: GYSBYZMFPUDNOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3,5-diiodo-4-(oxiran-2-ylmethoxy)benzenesulfonyl]-2,6-diiodophenoxymethyl}oxirane
• IUPAC传统名: 2-{4-[3,5-diiodo-4-(oxiran-2-ylmethoxy)benzenesulfonyl]-2,6-diiodophenoxymethyl}oxirane
• 别名: bis[3,5-diiodo-4-(oxiran-2-ylmethoxy)phenyl] sulphone

登记号

• MDL号: MFCD00183853
• PubChem SID: 162069333
• PubChem CID: 2778236

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 6.0110493
• LogD (pH = 7.4): 6.0110493
• Log P: 6.0110493
• 摩尔折射率: 143.456 cm^3
• 极化性: 58.36691 Å^3
• 极化表面积: 77.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false