1-(benzenesulfonyl)-6-bromo-3-iodo-1H-pyrrolo[3,2-b]pyridine

• ChemBase ID: 65663
• Molecular Formular: C13H8BrIN2O2S
• Molecular Mass: 463.08829
• Monoisotopic Mass: 461.85345851
• SMILES: c1c(cc2c(n1)c(cn2S(=O)(=O)c1ccccc1)I)Br
• Canonical SMILES: Brc1cnc2c(c1)n(cc2I)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H8BrIN2O2S/c14-9-6-12-13(16-7-9)11(15)8-17(12)20(18,19)10-4-2-1-3-5-10/h1-8H
• InChIKey: UGPXIJAFCPVHRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-6-bromo-3-iodo-1H-pyrrolo[3,2-b]pyridine
• IUPAC Traditional name: 1-(benzenesulfonyl)-6-bromo-3-iodopyrrolo[3,2-b]pyridine
• Synonyms: 6-Bromo-3-iodo-1-(phenylsulfonyl)-1H-pyrrolo[3,2-b]pyridine; 6-Bromo-3-iodo-1-(phenylsulfonyl)-1H-pyrrolo[3,2-b]pyridine

Database IDs

• MDL Number: MFCD20487010
• PubChem SID: 162031402
• PubChem CID: 71299142

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8672237
• LogD (pH = 7.4): 3.8672564
• Log P: 3.8672569
• Molar Refractivity: 88.6212 cm^3
• Polarizability: 36.427193 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): C13H8BrIN2O2S

DETAILS

Sigma Aldrich - ADE001134

Other Notes
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