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

• ChemBase ID: 292531
• Molecular Formular: C13H10N2O2S
• Molecular Mass: 258.2957
• Monoisotopic Mass: 258.04629857
• SMILES: O=S(=O)(n1ccc2cnccc12)c1ccccc1
• Canonical SMILES: O=S(=O)(n1ccc2c1ccnc2)c1ccccc1
• InChI: InChI=1S/C13H10N2O2S/c16-18(17,12-4-2-1-3-5-12)15-9-7-11-10-14-8-6-13(11)15/h1-10H
• InChIKey: JXCHTSUBCBYZAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 109113-39-5
• PubChem SID: 180678062
• PubChem CID: 11010657

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8385733
• LogD (pH = 7.4): 1.5060648
• Log P: 1.7837094
• Molar Refractivity: 68.0079 cm^3
• Polarizability: 28.362154 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%