1-(benzenesulfonyl)-4-chloro-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

• ChemBase编号: 54566
• 分子式: C14H8ClF3N2O2S
• 平均质量: 360.7387296
• 单一同位素质量: 359.99471085
• SMILES: c1(cnc2c(c1Cl)ccn2S(=O)(=O)c1ccccc1)C(F)(F)F
• Canonical SMILES: Clc1c2ccn(c2ncc1C(F)(F)F)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H8ClF3N2O2S/c15-12-10-6-7-20(13(10)19-8-11(12)14(16,17)18)23(21,22)9-4-2-1-3-5-9/h1-8H
• InChIKey: FDWUFDIEKNWJQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(benzenesulfonyl)-4-chloro-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
• IUPAC传统名: 1-(benzenesulfonyl)-4-chloro-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine
• 别名: 4-Chloro-1-(phenylsulfonyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine; 4-Chloro-1-(phenylsulfonyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

登记号

• CAS号: 1196507-57-9
• MDL号: MFCD15529389
• PubChem SID: 162059329
• PubChem CID: 50989366

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6330645
• LogD (pH = 7.4): 3.6330645
• Log P: 3.6330645
• 摩尔折射率: 78.739 cm^3
• 极化性: 30.808626 Å^3
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 2
• 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): C14H8ClF3N2O2S

详细说明

Sigma Aldrich - ADE001118

Other Notes
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