1-(2-bromobenzenesulfonyl)-1H-pyrazole

• ChemBase ID: 75620
• Molecular Formular: C9H7BrN2O2S
• Molecular Mass: 287.13308
• Monoisotopic Mass: 285.94116047
• SMILES: n1cccn1S(=O)(=O)c1ccccc1Br
• Canonical SMILES: Brc1ccccc1S(=O)(=O)n1cccn1
• InChI: InChI=1S/C9H7BrN2O2S/c10-8-4-1-2-5-9(8)15(13,14)12-7-3-6-11-12/h1-7H
• InChIKey: QATUVNJTMAQYOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromobenzenesulfonyl)-1H-pyrazole
• IUPAC Traditional name: 1-(2-bromobenzenesulfonyl)pyrazole
• Synonyms: 1-[(2-Bromophenyl)sulphonyl]-1H-pyrazole

Database IDs

• MDL Number: MFCD09800952
• PubChem SID: 162040538
• PubChem CID: 26370015

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9755517
• LogD (pH = 7.4): 1.9755564
• Log P: 1.9755565
• Molar Refractivity: 60.3885 cm^3
• Polarizability: 23.793274 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant