2-{[(3,5-difluorophenyl)methyl]sulfanyl}pyridin-1-ium-1-olate

• ChemBase编号: 96506
• 分子式: C12H9F2NOS
• 平均质量: 253.2677664
• 单一同位素质量: 253.03729135
• SMILES: [n+]1(c(cccc1)SCc1cc(cc(c1)F)F)[O-]
• Canonical SMILES: Fc1cc(CSc2cccc[n+]2[O-])cc(c1)F
• InChI: InChI=1S/C12H9F2NOS/c13-10-5-9(6-11(14)7-10)8-17-12-3-1-2-4-15(12)16/h1-7H,8H2
• InChIKey: DMDKTCJZOKXVTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3,5-difluorophenyl)methyl]sulfanyl}pyridin-1-ium-1-olate
• IUPAC传统名: 2-{[(3,5-difluorophenyl)methyl]sulfanyl}pyridin-1-ium-1-olate
• 别名: 2-[(3,5-difluorobenzyl)thio]pyridinium-1-olate

登记号

• MDL号: MFCD00275581
• PubChem SID: 162083155
• PubChem CID: 2781621

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.6366098
• LogD (pH = 7.4): 2.6366105
• Log P: 2.6366105
• 摩尔折射率: 64.6659 cm^3
• 极化性: 23.779108 Å^3
• 极化表面积: 25.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true