1-(benzenesulfonyl)-1H-pyrazole

• ChemBase ID: 297081
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: c1(ccccc1)S(=O)(=O)n1nccc1
• Canonical SMILES: O=S(=O)(n1cccn1)c1ccccc1
• InChI: InChI=1S/C9H8N2O2S/c12-14(13,11-8-4-7-10-11)9-5-2-1-3-6-9/h1-8H
• InChIKey: ATJIFKKDVQVXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-1H-pyrazole
• IUPAC Traditional name: 1-(benzenesulfonyl)pyrazole
• Synonyms: 1-Benzenesulfonylpyrazole; 1-Phenylsulfonylpyrazole; 1-苯磺酰吡唑

Database IDs

• CAS Number: 108128-27-4
• MDL Number: MFCD00514543
• PubChem SID: 180682612
• PubChem CID: 588934

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.206799
• LogD (pH = 7.4): 1.2068038
• Log P: 1.2068038
• Molar Refractivity: 52.7657 cm^3
• Polarizability: 20.875774 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%