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

• ChemBase ID: 54470
• Molecular Formular: C14H10I2N2O2S
• Molecular Mass: 524.11534
• Monoisotopic Mass: 523.85524457
• SMILES: c1(cnc2c(c1)c(c(n2S(=O)(=O)c1ccccc1)I)I)C
• Canonical SMILES: Cc1cnc2c(c1)c(I)c(n2S(=O)(=O)c1ccccc1)I
• InChI: InChI=1S/C14H10I2N2O2S/c1-9-7-11-12(15)13(16)18(14(11)17-8-9)21(19,20)10-5-3-2-4-6-10/h2-8H,1H3
• InChIKey: FKLZTMYXHYDXTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1246088-65-2
• MDL Number: MFCD17171337
• PubChem SID: 162059233
• PubChem CID: 49761645

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7443876
• LogD (pH = 7.4): 4.74439
• Log P: 4.74439
• Molar Refractivity: 98.0256 cm^3
• Polarizability: 39.988075 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C14H10I2N2O2S

DETAILS

Sigma Aldrich - ADE001084

Other Notes
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