3,4,5-tribromo-1-(2,4-dichloro-5-methylbenzenesulfonyl)-1H-pyrazole

• ChemBase编号: 79000
• 分子式: C10H5Br3Cl2N2O2S
• 平均质量: 527.8419
• 单一同位素质量: 523.69988977
• SMILES: n1(S(=O)(=O)c2cc(c(cc2Cl)Cl)C)c(c(Br)c(n1)Br)Br
• Canonical SMILES: Cc1cc(c(cc1Cl)Cl)S(=O)(=O)n1nc(c(c1Br)Br)Br
• InChI: InChI=1S/C10H5Br3Cl2N2O2S/c1-4-2-7(6(15)3-5(4)14)20(18,19)17-10(13)8(11)9(12)16-17/h2-3H,1H3
• InChIKey: KOUPDYMEBVHKIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,5-tribromo-1-(2,4-dichloro-5-methylbenzenesulfonyl)-1H-pyrazole
• IUPAC传统名: 3,4,5-tribromo-1-(2,4-dichloro-5-methylbenzenesulfonyl)pyrazole
• 别名: 3,4,5-tribromo-1-[(2,4-dichloro-5-methylphenyl)sulphonyl]-1H-pyrazole

登记号

• MDL号: MFCD00828728
• PubChem SID: 162043763
• PubChem CID: 2774549

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.14045
• LogD (pH = 7.4): 5.14045
• Log P: 5.14045
• 摩尔折射率: 90.9091 cm^3
• 极化性: 35.895386 Å^3
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false