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

• ChemBase ID: 23814
• Molecular Formular: C13H8BrIN2O2S
• Molecular Mass: 463.08829
• Monoisotopic Mass: 461.85345851
• SMILES: c1(cnc2c(c1)c(cn2S(=O)(=O)c1ccccc1)I)Br
• Canonical SMILES: Brc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H8BrIN2O2S/c14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10/h1-8H
• InChIKey: BVYHANZXUBVRRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 757978-19-1
• MDL Number: MFCD08741539
• PubChem SID: 160987121
• PubChem CID: 24229240

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8488684
• LogD (pH = 7.4): 3.8488686
• Log P: 3.8488686
• Molar Refractivity: 88.9458 cm^3
• Polarizability: 35.82086 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 - ADE000922

Other Notes
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