2-[(5-methyl-2,4-dinitrophenyl)sulfanyl]pyridin-1-ium-1-olate

• ChemBase编号: 78931
• 分子式: C12H9N3O5S
• 平均质量: 307.28196
• 单一同位素质量: 307.0262914
• SMILES: [N+](=O)(c1c(cc(c(c1)[N+](=O)[O-])C)Sc1[n+](cccc1)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(cc1Sc1cccc[n+]1[O-])C
• InChI: InChI=1S/C12H9N3O5S/c1-8-6-11(21-12-4-2-3-5-13(12)16)10(15(19)20)7-9(8)14(17)18/h2-7H,1H3
• InChIKey: GEXFSIPGFGBENE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-2,4-dinitrophenyl)sulfanyl]pyridin-1-ium-1-olate
• IUPAC传统名: 2-[(5-methyl-2,4-dinitrophenyl)sulfanyl]pyridin-1-ium-1-olate
• 别名: 2-[(5-methyl-2,4-dinitrophenyl)thio]pyridinium-1-olate

登记号

• MDL号: MFCD00104583
• PubChem SID: 162043694
• PubChem CID: 2774450

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6844332
• LogD (pH = 7.4): 2.6844337
• Log P: 2.6844337
• 摩尔折射率: 79.1871 cm^3
• 极化性: 28.185703 Å^3
• 极化表面积: 117.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true