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

• ChemBase ID: 51654
• Molecular Formular: C14H11IN2O2S
• Molecular Mass: 398.21881
• Monoisotopic Mass: 397.9585966
• SMILES: c1(cnc2c(c1)c(cn2S(=O)(=O)c1ccccc1)I)C
• Canonical SMILES: Cc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H11IN2O2S/c1-10-7-12-13(15)9-17(14(12)16-8-10)20(18,19)11-5-3-2-4-6-11/h2-9H,1H3
• InChIKey: FFIDQLBOGUNEHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-3-iodo-5-methyl-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 1-(benzenesulfonyl)-3-iodo-5-methylpyrrolo[2,3-b]pyridine
• Synonyms: 3-Iodo-5-methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine; 3-Iodo-5-methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1228666-07-6
• MDL Number: MFCD16628243
• PubChem SID: 162056417
• PubChem CID: 49761610

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5935223
• LogD (pH = 7.4): 3.593537
• Log P: 3.5935373
• Molar Refractivity: 86.3642 cm^3
• Polarizability: 34.562103 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): C14H11IN2O2S

DETAILS

Sigma Aldrich - ADE001009

Other Notes
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