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

• ChemBase ID: 23821
• Molecular Formular: C13H9BrN2O2S
• Molecular Mass: 337.19176
• Monoisotopic Mass: 335.95681054
• SMILES: c1(cnc2c(c1)ccn2S(=O)(=O)c1ccccc1)Br
• Canonical SMILES: Brc1cnc2c(c1)ccn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H9BrN2O2S/c14-11-8-10-6-7-16(13(10)15-9-11)19(17,18)12-4-2-1-3-5-12/h1-9H
• InChIKey: DWNWTAKXBHBRBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1001070-33-2
• MDL Number: MFCD08741546
• PubChem SID: 160987128
• PubChem CID: 24229246

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9199235
• LogD (pH = 7.4): 2.919924
• Log P: 2.919924
• Molar Refractivity: 75.5833 cm^3
• Polarizability: 30.481264 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): C13H9BrN2O2S

DETAILS

Sigma Aldrich - ADE000931

Other Notes
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