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

• ChemBase ID: 63425
• Molecular Formular: C13H8ClIN2O2S
• Molecular Mass: 418.63729
• Monoisotopic Mass: 417.90397419
• SMILES: c12n(S(=O)(=O)c3ccccc3)c(I)cc1c(Cl)ccn2
• Canonical SMILES: Clc1ccnc2c1cc(n2S(=O)(=O)c1ccccc1)I
• InChI: InChI=1S/C13H8ClIN2O2S/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: QOYGFOVKGYRFHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-4-chloro-2-iodo-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 1-(benzenesulfonyl)-4-chloro-2-iodopyrrolo[2,3-b]pyridine
• Synonyms: 1-Benzenesulfonyl-4-chloro-2-iodo-7-azaindole; 1-(Benzenesulfonyl)-4-chloro-2-iodo-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 940948-30-1
• MDL Number: MFCD12923119
• PubChem SID: 162029164
• PubChem CID: 44195473

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9227757
• LogD (pH = 7.4): 3.922776
• Log P: 3.922776
• Molar Refractivity: 84.4267 cm^3
• Polarizability: 34.852814 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

• Purity: >95%; 95+%