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

• ChemBase ID: 23803
• Molecular Formular: C13H9IN2O2S
• Molecular Mass: 384.19223
• Monoisotopic Mass: 383.94294654
• SMILES: c1cnc2c(c1)c(cn2S(=O)(=O)c1ccccc1)I
• Canonical SMILES: Ic1cn(c2c1cccn2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H9IN2O2S/c14-12-9-16(13-11(12)7-4-8-15-13)19(17,18)10-5-2-1-3-6-10/h1-9H
• InChIKey: ZYGPVHZEYCZWNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridine
• Synonyms: 1-Benzenesulfonyl-3-iodo-1H-pyrrolo[2,3-b]pyridine; 1-Benzenesulfonyl-3-iodo-1H-pyrrolo[2,3-b]pyridine; 3-Iodo-1-phenylsulfonyl-1H-pyrrolo[2,3-b]pyridine; 3-Iodo-1-phenylsulfonyl-7-azaindole; 1-苯磺酰基-3- 碘 -1H- 吡咯[2,3-b]吡啶

Database IDs

• CAS Number: 887115-53-9
• MDL Number: MFCD08741527
• PubChem SID: 160987110
• PubChem CID: 24229228

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.08011
• LogD (pH = 7.4): 3.0801158
• Log P: 3.080116
• Molar Refractivity: 81.323 cm^3
• Polarizability: 32.816593 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C13H9IN2O2S

DETAILS

Sigma Aldrich - ADE000910

Other Notes
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