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

• ChemBase ID: 247262
• Molecular Formular: C13H9IN2O2S
• Molecular Mass: 384.19223
• Monoisotopic Mass: 383.94294654
• SMILES: n1(S(=O)(=O)c2ccccc2)c(cc2c1nccc2)I
• Canonical SMILES: Ic1cc2c(n1S(=O)(=O)c1ccccc1)nccc2
• InChI: InChI=1S/C13H9IN2O2S/c14-12-9-10-5-4-8-15-13(10)16(12)19(17,18)11-6-2-1-3-7-11/h1-9H
• InChIKey: RWGDHZXCZZVWDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 282734-63-8
• MDL Number: MFCD11559008
• PubChem SID: 164303172
• PubChem CID: 23243182

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.358582
• LogD (pH = 7.4): 3.3585877
• Log P: 3.358588
• Molar Refractivity: 79.6219 cm^3
• Polarizability: 32.87923 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 3.87

Product Information

• Purity: 95%; 95+%