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

• ChemBase编号: 54577
• 分子式: C13H7BrI2N2O2S
• 平均质量: 588.98482
• 单一同位素质量: 587.75010647
• SMILES: c1(cnc2c(c1)c(c(n2S(=O)(=O)c1ccccc1)I)I)Br
• Canonical SMILES: Brc1cnc2c(c1)c(I)c(n2S(=O)(=O)c1ccccc1)I
• InChI: InChI=1S/C13H7BrI2N2O2S/c14-8-6-10-11(15)12(16)18(13(10)17-7-8)21(19,20)9-4-2-1-3-5-9/h1-7H
• InChIKey: ITJXZHUXOZVERL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18803491
• PubChem SID: 162059340
• PubChem CID: 50987376

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0163293
• LogD (pH = 7.4): 5.0163293
• Log P: 5.0163293
• 摩尔折射率: 100.6072 cm^3
• 极化性: 41.363625 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

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): C13H7BrI2N2O2S

详细说明

Sigma Aldrich - ADE001122

Other Notes
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