2-{[(3-chloro-2-fluorophenyl)methyl]sulfanyl}pyridin-1-ium-1-olate

• ChemBase编号: 96559
• 分子式: C12H9ClFNOS
• 平均质量: 269.7223632
• 单一同位素质量: 269.00774081
• SMILES: [n+]1(c(cccc1)SCc1c(c(ccc1)Cl)F)[O-]
• Canonical SMILES: Fc1c(cccc1Cl)CSc1cccc[n+]1[O-]
• InChI: InChI=1S/C12H9ClFNOS/c13-10-5-3-4-9(12(10)14)8-17-11-6-1-2-7-15(11)16/h1-7H,8H2
• InChIKey: VIJSDJABRHCHNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-chloro-2-fluorophenyl)methyl]sulfanyl}pyridin-1-ium-1-olate
• IUPAC传统名: 2-{[(3-chloro-2-fluorophenyl)methyl]sulfanyl}pyridin-1-ium-1-olate
• 别名: 2-[(3-chloro-2-fluorobenzyl)thio]pyridinium-1-olate

登记号

• MDL号: MFCD00729108
• PubChem SID: 162083208
• PubChem CID: 2781712

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.0979526
• LogD (pH = 7.4): 3.0979533
• Log P: 3.0979533
• 摩尔折射率: 69.2543 cm^3
• 极化性: 25.985111 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