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

• ChemBase编号: 65659
• 分子式: C13H7BrClIN2O2S
• 平均质量: 497.53335
• 单一同位素质量: 495.81448615
• SMILES: c1(nc(c2c(c1)c(cn2S(=O)(=O)c1ccccc1)I)Cl)Br
• Canonical SMILES: Brc1nc(Cl)c2c(c1)c(I)cn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H7BrClIN2O2S/c14-11-6-9-10(16)7-18(12(9)13(15)17-11)21(19,20)8-4-2-1-3-5-8/h1-7H
• InChIKey: CYNOGNVRHFRJDQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD20487029
• PubChem SID: 162031398
• PubChem CID: 50988841

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5111504
• LogD (pH = 7.4): 4.5111504
• Log P: 4.5111504
• 摩尔折射率: 95.7015 cm^3
• 极化性: 38.51913 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 - ADE001130

Other Notes
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