ethyl 2-[(2,6-dichloropyridin-4-yl)methanesulfonyl]acetate

• ChemBase编号: 84294
• 分子式: C10H11Cl2NO4S
• 平均质量: 312.16964
• 单一同位素质量: 310.9785842
• SMILES: S(=O)(=O)(CC(=O)OCC)Cc1cc(nc(c1)Cl)Cl
• Canonical SMILES: CCOC(=O)CS(=O)(=O)Cc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C10H11Cl2NO4S/c1-2-17-10(14)6-18(15,16)5-7-3-8(11)13-9(12)4-7/h3-4H,2,5-6H2,1H3
• InChIKey: ZXXUIBFZMWWYHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(2,6-dichloropyridin-4-yl)methanesulfonyl]acetate
• IUPAC传统名: ethyl 2-[(2,6-dichloropyridin-4-yl)methanesulfonyl]acetate
• 别名: ethyl 2-{[(2,6-dichloro-4-pyridyl)methyl]sulphonyl}acetate

登记号

• MDL号: MFCD00125020
• PubChem SID: 162071410
• PubChem CID: 2781835

理论计算性质

• Acid pKa: 7.8607416
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6751623
• LogD (pH = 7.4): 1.5481615
• Log P: 1.4437149
• 摩尔折射率: 69.9912 cm^3
• 极化性: 27.66914 Å^3
• 极化表面积: 73.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true