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

• ChemBase编号: 54578
• 分子式: C13H7BrClIN2O2S
• 平均质量: 497.53335
• 单一同位素质量: 495.81448615
• SMILES: c1(cnc2c(c1)c(c(n2S(=O)(=O)c1ccccc1)Cl)I)Br
• Canonical SMILES: Brc1cnc2c(c1)c(I)c(n2S(=O)(=O)c1ccccc1)Cl
• InChI: InChI=1S/C13H7BrClIN2O2S/c14-8-6-10-11(16)12(15)18(13(10)17-7-8)21(19,20)9-4-2-1-3-5-9/h1-7H
• InChIKey: CNGCWEGRXPRLHD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18803492
• PubChem SID: 162059341
• PubChem CID: 50988836

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.167924
• LogD (pH = 7.4): 4.167924
• Log P: 4.167924
• 摩尔折射率: 93.7517 cm^3
• 极化性: 37.855553 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): C13H7BrClIN2O2S

详细说明

Sigma Aldrich - ADE001123

Other Notes
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