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

• ChemBase ID: 54588
• Molecular Formular: C13H8BrClN2O2S
• Molecular Mass: 371.63682
• Monoisotopic Mass: 369.91783819
• SMILES: c1(cnc2c(c1)cc(n2S(=O)(=O)c1ccccc1)Cl)Br
• Canonical SMILES: Brc1cnc2c(c1)cc(n2S(=O)(=O)c1ccccc1)Cl
• InChI: InChI=1S/C13H8BrClN2O2S/c14-10-6-9-7-12(15)17(13(9)16-8-10)20(18,19)11-4-2-1-3-5-11/h1-8H
• InChIKey: XZZFOYZAOFCGGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18803502
• PubChem SID: 162059351
• PubChem CID: 50988850

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2389793
• LogD (pH = 7.4): 3.2389793
• Log P: 3.2389793
• Molar Refractivity: 80.3892 cm^3
• Polarizability: 32.461704 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): C13H8BrClN2O2S

DETAILS

Sigma Aldrich - ADE001119

Other Notes
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