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

• ChemBase ID: 63496
• Molecular Formular: C13H10N2O2S
• Molecular Mass: 258.2957
• Monoisotopic Mass: 258.04629857
• SMILES: n1cccc2ccn(S(=O)(=O)c3ccccc3)c12
• Canonical SMILES: O=S(=O)(n1ccc2c1nccc2)c1ccccc1
• InChI: InChI=1S/C13H10N2O2S/c16-18(17,12-6-2-1-3-7-12)15-10-8-11-5-4-9-14-13(11)15/h1-10H
• InChIKey: KEPQQULYWDIKEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 143141-23-5
• MDL Number: MFCD02083292
• PubChem SID: 162029235
• PubChem CID: 852078

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1511366
• LogD (pH = 7.4): 2.151171
• Log P: 2.1511714
• Molar Refractivity: 67.9605 cm^3
• Polarizability: 27.691153 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+%