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

• ChemBase ID: 65665
• Molecular Formular: C16H17BrN2O2SSi
• Molecular Mass: 409.37288
• Monoisotopic Mass: 407.99633733
• SMILES: c1(cnc2c(c1)cc(n2S(=O)(=O)c1ccccc1)[Si](C)(C)C)Br
• Canonical SMILES: Brc1cnc2c(c1)cc(n2S(=O)(=O)c1ccccc1)[Si](C)(C)C
• InChI: InChI=1S/C16H17BrN2O2SSi/c1-23(2,3)15-10-12-9-13(17)11-18-16(12)19(15)22(20,21)14-7-5-4-6-8-14/h4-11H,1-3H3
• InChIKey: WVBKWSSKRHUTFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20487043
• PubChem SID: 162031404
• PubChem CID: 67004471

CALCULATED PROPERTIES

• Log P: 4.8231
• Molar Refractivity: 90.9002 cm^3
• Polarizability: 38.903347 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8230996
• LogD (pH = 7.4): 4.8231

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C16H17BrN2O2SSi

DETAILS

Sigma Aldrich - ADE001136

Other Notes
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