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

• ChemBase ID: 292522
• Molecular Formular: C13H10N2O2S
• Molecular Mass: 258.2957
• Monoisotopic Mass: 258.04629857
• SMILES: O=S(=O)(n1ccc2ccncc12)c1ccccc1
• Canonical SMILES: O=S(=O)(n1ccc2c1cncc2)c1ccccc1
• InChI: InChI=1S/C13H10N2O2S/c16-18(17,12-4-2-1-3-5-12)15-9-7-11-6-8-14-10-13(11)15/h1-10H
• InChIKey: OFEJGFIYSBWASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 867034-27-3
• PubChem SID: 180678053
• PubChem CID: 59581271

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6450437
• LogD (pH = 7.4): 1.781566
• Log P: 1.7837094
• Molar Refractivity: 68.0079 cm^3
• Polarizability: 28.364727 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%