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

• ChemBase编号: 54597
• 分子式: C15H8ClF3N2O4S
• 平均质量: 404.7482296
• 单一同位素质量: 403.98454009
• SMILES: c1(cnc2c(c1Cl)cc(n2S(=O)(=O)c1ccccc1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cc2c(n1S(=O)(=O)c1ccccc1)ncc(c2Cl)C(F)(F)F
• InChI: InChI=1S/C15H8ClF3N2O4S/c16-12-9-6-11(14(22)23)21(13(9)20-7-10(12)15(17,18)19)26(24,25)8-4-2-1-3-5-8/h1-7H,(H,22,23)
• InChIKey: RPQKKSQKWREHLG-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-2-carboxylic acid
• IUPAC传统名: 1-(benzenesulfonyl)-4-chloro-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylic acid
• 别名: 4-Chloro-1-(phenylsulfonyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid; 4-Chloro-1-(phenylsulfonyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

登记号

• MDL号: MFCD18803508
• PubChem SID: 162059360
• PubChem CID: 50990516

理论计算性质

• Acid pKa: 3.4772072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1970699
• LogD (pH = 7.4): -0.17141996
• Log P: 3.2106485
• 摩尔折射率: 85.8727 cm^3
• 极化性: 33.324425 Å^3
• 极化表面积: 89.26 Å^2
• 可自由旋转的化学键: 3
• 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): C15H8ClF3N2O4S

详细说明

Sigma Aldrich - ADE001125

Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com
Legal Information
Product of Adesis