1-(benzenesulfonyl)-5-bromo-7-chloro-1H-pyrrolo[2,3-c]pyridine

• ChemBase编号: 65660
• 分子式: C13H8BrClN2O2S
• 平均质量: 371.63682
• 单一同位素质量: 369.91783819
• SMILES: c1(nc(c2c(c1)ccn2S(=O)(=O)c1ccccc1)Cl)Br
• Canonical SMILES: Brc1cc2ccn(c2c(n1)Cl)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H8BrClN2O2S/c14-11-8-9-6-7-17(12(9)13(15)16-11)20(18,19)10-4-2-1-3-5-10/h1-8H
• InChIKey: WDUFAOLROHWSPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(benzenesulfonyl)-5-bromo-7-chloro-1H-pyrrolo[2,3-c]pyridine
• IUPAC传统名: 1-(benzenesulfonyl)-5-bromo-7-chloropyrrolo[2,3-c]pyridine
• 别名: 5-Bromo-7-chloro-1-(phenylsulfonyl)-1H-pyrrolo[2,3-c]pyridine; 5-Bromo-7-chloro-1-(phenylsulfonyl)-1H-pyrrolo[2,3-c]pyridine

登记号

• MDL号: MFCD20487030
• PubChem SID: 162031399
• PubChem CID: 50988842

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5822058
• LogD (pH = 7.4): 3.582206
• Log P: 3.582206
• 摩尔折射率: 82.339 cm^3
• 极化性: 33.176407 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: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C13H8BrClN2O2S

详细说明

Sigma Aldrich - ADE001131

Other Notes
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