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

• ChemBase ID: 54578
• Molecular Formular: C13H7BrClIN2O2S
• Molecular Mass: 497.53335
• Monoisotopic Mass: 495.81448615
• SMILES: c1(cnc2c(c1)c(c(n2S(=O)(=O)c1ccccc1)Cl)I)Br
• Canonical SMILES: Brc1cnc2c(c1)c(I)c(n2S(=O)(=O)c1ccccc1)Cl
• InChI: InChI=1S/C13H7BrClIN2O2S/c14-8-6-10-11(16)12(15)18(13(10)17-7-8)21(19,20)9-4-2-1-3-5-9/h1-7H
• InChIKey: CNGCWEGRXPRLHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18803492
• PubChem SID: 162059341
• PubChem CID: 50988836

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.167924
• LogD (pH = 7.4): 4.167924
• Log P: 4.167924
• Molar Refractivity: 93.7517 cm^3
• Polarizability: 37.855553 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C13H7BrClIN2O2S

DETAILS

Sigma Aldrich - ADE001123

Other Notes
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