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

• ChemBase ID: 23812
• Molecular Formular: C13H8FIN2O2S
• Molecular Mass: 402.1826932
• Monoisotopic Mass: 401.93352473
• SMILES: c1(cnc2c(c1)c(cn2S(=O)(=O)c1ccccc1)I)F
• Canonical SMILES: Fc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H8FIN2O2S/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: KUIWDKYKFUDNNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1001413-99-5
• MDL Number: MFCD08741537
• PubChem SID: 160987119
• PubChem CID: 24229238

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.222818
• LogD (pH = 7.4): 3.222818
• Log P: 3.222818
• Molar Refractivity: 81.5394 cm^3
• Polarizability: 32.63083 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): C13H8FIN2O2S

DETAILS

Sigma Aldrich - ADE000920

Other Notes
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