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

• ChemBase ID: 54604
• Molecular Formular: C14H7ClF3IN2O2S
• Molecular Mass: 486.6352596
• Monoisotopic Mass: 485.89135881
• SMILES: c1(cnc2c(c1Cl)c(cn2S(=O)(=O)c1ccccc1)I)C(F)(F)F
• Canonical SMILES: Ic1cn(c2c1c(Cl)c(cn2)C(F)(F)F)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H7ClF3IN2O2S/c15-12-9(14(16,17)18)6-20-13-11(12)10(19)7-21(13)24(22,23)8-4-2-1-3-5-8/h1-7H
• InChIKey: CXRLKGOHZHTWRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-4-chloro-3-iodo-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 1-(benzenesulfonyl)-4-chloro-3-iodo-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine
• Synonyms: 4-Chloro-3-iodo-1-(phenylsulfonyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine; 4-Chloro-3-iodo-1-(phenylsulfonyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

Database IDs

• MDL Number: MFCD18803514
• PubChem SID: 162059367
• PubChem CID: 50989365

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.562009
• LogD (pH = 7.4): 4.562009
• Log P: 4.5620093
• Molar Refractivity: 92.1015 cm^3
• Polarizability: 36.24744 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C14H7ClF3IN2O2S

DETAILS

Sigma Aldrich - ADE001126

Other Notes
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