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

• ChemBase编号: 23811
• 分子式: C13H9FN2O2S
• 平均质量: 276.2861632
• 单一同位素质量: 276.03687676
• SMILES: c1(cnc2c(c1)ccn2S(=O)(=O)c1ccccc1)F
• Canonical SMILES: Fc1cnc2c(c1)ccn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H9FN2O2S/c14-11-8-10-6-7-16(13(10)15-9-11)19(17,18)12-4-2-1-3-5-12/h1-9H
• InChIKey: SBQNWSGBQDRMLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(benzenesulfonyl)-5-fluoro-1H-pyrrolo[2,3-b]pyridine
• IUPAC传统名: 1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridine
• 别名: 1-Benzenesulfonyl-5-fluoro-1H-pyrrolo[2,3-b]pyridine; 1-Benzenesulfonyl-5-fluoro-1H-pyrrolo-[2,3-b]pyridine; 1-Benzenesulfonyl-5-fluoro-1H-pyrrolo[2,3-b]pyridine

登记号

• CAS号: 1015608-79-3
• MDL号: MFCD08741536
• PubChem SID: 160987118
• PubChem CID: 24229237

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2938733
• LogD (pH = 7.4): 2.2938733
• Log P: 2.2938733
• 摩尔折射率: 68.1769 cm^3
• 极化性: 27.37795 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): C13H9FN2O2S

详细说明

Sigma Aldrich - ADE000919

Other Notes
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