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

• ChemBase ID: 65656
• Molecular Formular: C13H8ClIN2O2S
• Molecular Mass: 418.63729
• Monoisotopic Mass: 417.90397419
• SMILES: c1(cnc2c(c1)cc(n2S(=O)(=O)c1ccccc1)Cl)I
• Canonical SMILES: Ic1cnc2c(c1)cc(n2S(=O)(=O)c1ccccc1)Cl
• InChI: InChI=1S/C13H8ClIN2O2S/c14-12-7-9-6-10(15)8-16-13(9)17(12)20(18,19)11-4-2-1-3-5-11/h1-8H
• InChIKey: MAHKWBKFIWRCPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20487022
• PubChem SID: 162031395
• PubChem CID: 50988851

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.399171
• LogD (pH = 7.4): 3.3991714
• Log P: 3.3991714
• Molar Refractivity: 86.1289 cm^3
• Polarizability: 34.8051 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): C13H8ClIN2O2S

DETAILS

Sigma Aldrich - ADE001128

Other Notes
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