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

• ChemBase ID: 292313
• Molecular Formular: C13H8ClIN2O2S
• Molecular Mass: 418.63729
• Monoisotopic Mass: 417.90397419
• SMILES: Clc1cnc2n(c(I)cc2c1)S(=O)(=O)c1ccccc1
• Canonical SMILES: Clc1cnc2c(c1)cc(n2S(=O)(=O)c1ccccc1)I
• InChI: InChI=1S/C13H8ClIN2O2S/c14-10-6-9-7-12(15)17(13(9)16-8-10)20(18,19)11-4-2-1-3-5-11/h1-8H
• InChIKey: YYYUCRQCSHPIJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1227268-73-6
• PubChem SID: 180677844
• PubChem CID: 70701085

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.922776
• LogD (pH = 7.4): 3.922776
• Log P: 3.922776
• Molar Refractivity: 84.4267 cm^3
• Polarizability: 34.846237 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%