1-(benzenesulfonyl)-4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 51674
• Molecular Formular: C13H8ClFN2O2S
• Molecular Mass: 310.7312232
• Monoisotopic Mass: 309.99790441
• SMILES: c1(cnc2c(c1Cl)ccn2S(=O)(=O)c1ccccc1)F
• Canonical SMILES: Fc1cnc2c(c1Cl)ccn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H8ClFN2O2S/c14-12-10-6-7-17(13(10)16-8-11(12)15)20(18,19)9-4-2-1-3-5-9/h1-8H
• InChIKey: QSUVWTPAECZSPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-4-chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 1-(benzenesulfonyl)-4-chloro-5-fluoropyrrolo[2,3-b]pyridine
• Synonyms: 4-Chloro-5-fluoro-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine; 4-Chloro-5-fluoro-1-(phenylsulfonyl)-1H-pyrrolo-[2,3-b]pyridine; 4-Chloro-5-fluoro-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1228665-75-5
• MDL Number: MFCD16628258
• PubChem SID: 162056437
• PubChem CID: 49761628

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.897918
• LogD (pH = 7.4): 2.897918
• Log P: 2.897918
• Molar Refractivity: 72.9817 cm^3
• Polarizability: 29.338163 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): C13H8ClFN2O2S

DETAILS

Sigma Aldrich - ADE001066

Other Notes
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