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

• ChemBase ID: 54420
• Molecular Formular: C14H9BrN2O3S
• Molecular Mass: 365.20186
• Monoisotopic Mass: 363.95172516
• SMILES: c1(cnc2c(c1)cc(n2S(=O)(=O)c1ccccc1)C=O)Br
• Canonical SMILES: O=Cc1cc2c(n1S(=O)(=O)c1ccccc1)ncc(c2)Br
• InChI: InChI=1S/C14H9BrN2O3S/c15-11-6-10-7-12(9-18)17(14(10)16-8-11)21(19,20)13-4-2-1-3-5-13/h1-9H
• InChIKey: ZJSMGCHOKHJIFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18374134
• PubChem SID: 162059183
• PubChem CID: 50987375

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5524275
• LogD (pH = 7.4): 2.5524275
• Log P: 2.5524275
• Molar Refractivity: 82.0448 cm^3
• Polarizability: 32.43738 Å^3
• Polar Surface Area: 69.03 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): C14H9BrN2O3S

DETAILS

Sigma Aldrich - ADE001099

Other Notes
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