1-(benzenesulfonyl)-4-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 293340
• Molecular Formular: C13H8BrIN2O2S
• Molecular Mass: 463.08829
• Monoisotopic Mass: 461.85345851
• SMILES: Ic1n(S(=O)(=O)c2ccccc2)c2c(c1)c(ccn2)Br
• Canonical SMILES: Brc1ccnc2c1cc(n2S(=O)(=O)c1ccccc1)I
• InChI: InChI=1S/C13H8BrIN2O2S/c14-11-6-7-16-13-10(11)8-12(15)17(13)20(18,19)9-4-2-1-3-5-9/h1-8H
• InChIKey: JVCKOYFZXMUSEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-4-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine
• Synonyms: 4-Bromo-2-iodo-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 889939-26-8
• MDL Number: MFCD08443802
• PubChem SID: 180678871
• PubChem CID: 46907955

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1303334
• LogD (pH = 7.4): 4.1303334
• Log P: 4.1303334
• Molar Refractivity: 87.2447 cm^3
• Polarizability: 35.88101 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%