[5-(methylsulfanyl)-2-phenyl-1H-imidazol-4-yl]triphenylphosphanium iodide

• ChemBase编号: 80298
• 分子式: C28H24IN2PS
• 平均质量: 578.446791
• 单一同位素质量: 578.04425441
• SMILES: n1c(c2ccccc2)[nH]c(c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)SC.[I-]
• Canonical SMILES: CSc1[nH]c(nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[I-]
• InChI: InChI=1S/C28H24N2PS.HI/c1-32-28-27(29-26(30-28)22-14-6-2-7-15-22)31(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25;/h2-21H,1H3,(H,29,30);1H/q+1;/p-1
• InChIKey: XVTMSCBNJYLLGR-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [5-(methylsulfanyl)-2-phenyl-1H-imidazol-4-yl]triphenylphosphanium iodide
• IUPAC传统名: [5-(methylsulfanyl)-2-phenyl-1H-imidazol-4-yl]triphenylphosphanium iodide
• 别名: [5-(methylthio)-2-phenyl-1H-imidazol-4-yl](triphenyl)phosphonium iodide

登记号

• MDL号: MFCD00547102
• PubChem SID: 162067418
• PubChem CID: 2775992

理论计算性质

• Acid pKa: 4.6607037
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.6624026
• LogD (pH = 7.4): 6.3902755
• Log P: 7.296459
• 摩尔折射率: 147.4793 cm^3
• 极化性: 54.157513 Å^3
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false