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

• ChemBase ID: 90141
• Molecular Formular: C9H6Br2N2O2S
• Molecular Mass: 366.02914
• Monoisotopic Mass: 363.85167244
• SMILES: n1(ncc(c1)Br)S(=O)(=O)c1c(cccc1)Br
• Canonical SMILES: Brc1cnn(c1)S(=O)(=O)c1ccccc1Br
• InChI: InChI=1S/C9H6Br2N2O2S/c10-7-5-12-13(6-7)16(14,15)9-4-2-1-3-8(9)11/h1-6H
• InChIKey: SWTMIZJXKCERLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(2-bromobenzenesulfonyl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-(2-bromobenzenesulfonyl)pyrazole
• Synonyms: 4-Bromo-1-((2-bromophenyl)sulfonyl)-1H-pyrazole; 4-Bromo-1-[(2-bromophenyl)sulphonyl]-1H-pyrazole

Database IDs

• CAS Number: 957062-77-0
• PubChem SID: 162076996
• PubChem CID: 26967038

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7443082
• LogD (pH = 7.4): 2.7443092
• Log P: 2.7443092
• Molar Refractivity: 68.0113 cm^3
• Polarizability: 26.875011 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%