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

• ChemBase ID: 63592
• Molecular Formular: C14H11BrN2O2S
• Molecular Mass: 351.21834
• Monoisotopic Mass: 349.9724606
• SMILES: O=S(=O)(c1ccc(C)cc1)n1c2c(c(ccn2)Br)cc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1ccc2c1nccc2Br
• InChI: InChI=1S/C14H11BrN2O2S/c1-10-2-4-11(5-3-10)20(18,19)17-9-7-12-13(15)6-8-16-14(12)17/h2-9H,1H3
• InChIKey: JNQDFMCSRQUCQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(4-methylbenzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 4-bromo-1-(4-methylbenzenesulfonyl)pyrrolo[2,3-b]pyridine
• Synonyms: 4-Bromo-1-tosyl-1H-pyrrolo[2,3-b]pyridine; 4-Bromo-1-(p-tolylsulfonyl)pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 348640-07-3
• MDL Number: MFCD10575009
• PubChem SID: 162029331
• PubChem CID: 37818649

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4333436
• LogD (pH = 7.4): 3.4333456
• Log P: 3.4333456
• Molar Refractivity: 80.6245 cm^3
• Polarizability: 32.232964 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%