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

• ChemBase ID: 54409
• Molecular Formular: C13H9IN2O2S
• Molecular Mass: 384.19223
• Monoisotopic Mass: 383.94294654
• SMILES: c1(cnc2c(c1)ccn2S(=O)(=O)c1ccccc1)I
• Canonical SMILES: Ic1cnc2c(c1)ccn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H9IN2O2S/c14-11-8-10-6-7-16(13(10)15-9-11)19(17,18)12-4-2-1-3-5-12/h1-9H
• InChIKey: WXBJXZNURXJKAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1227268-94-1
• MDL Number: MFCD16875777
• PubChem SID: 162059172
• PubChem CID: 50989465

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0801153
• LogD (pH = 7.4): 3.080116
• Log P: 3.080116
• Molar Refractivity: 81.323 cm^3
• Polarizability: 32.81385 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): C13H9IN2O2S

DETAILS

Sigma Aldrich - ADE000923

Other Notes
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