1-(4-methylbenzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 17959
• Molecular Formular: C14H12N2O2S
• Molecular Mass: 272.32228
• Monoisotopic Mass: 272.06194863
• SMILES: c12c(cccn1)ccn2S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1ccc2c1nccc2
• InChI: InChI=1S/C14H12N2O2S/c1-11-4-6-13(7-5-11)19(17,18)16-10-8-12-3-2-9-15-14(12)16/h2-10H,1H3
• InChIKey: NSNZZTVUYQKEMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)pyrrolo[2,3-b]pyridine
• Synonyms: 1-(Toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridine; 1-(Toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridine; 1-Tosyl-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 348640-02-8
• MDL Number: MFCD02083277
• PubChem SID: 160981266
• PubChem CID: 1479966

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.664558
• LogD (pH = 7.4): 2.6645925
• Log P: 2.6645927
• Molar Refractivity: 73.0017 cm^3
• Polarizability: 29.455853 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140.2-141.7°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98+%
• Empirical Formula (Hill Notation): C14H12N2O2S

DETAILS

Sigma Aldrich - ADE000884

Other Notes
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