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

• ChemBase编号: 54481
• 分子式: C13H8BrIN2O2S
• 平均质量: 463.08829
• 单一同位素质量: 461.85345851
• SMILES: c1(cnc2c(c1)cc(n2S(=O)(=O)c1ccccc1)I)Br
• Canonical SMILES: Brc1cnc2c(c1)cc(n2S(=O)(=O)c1ccccc1)I
• InChI: InChI=1S/C13H8BrIN2O2S/c14-10-6-9-7-12(15)17(13(9)16-8-10)20(18,19)11-4-2-1-3-5-11/h1-8H
• InChIKey: NUUJOBJNGUELLL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD16875781
• PubChem SID: 162059244
• PubChem CID: 50987377

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1303334
• LogD (pH = 7.4): 4.1303334
• Log P: 4.1303334
• 摩尔折射率: 87.2447 cm^3
• 极化性: 35.881016 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): C13H8BrIN2O2S

详细说明

Sigma Aldrich - ADE001088

Other Notes
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