1-(benzenesulfonyl)-4-iodo-1H-pyrazole

• ChemBase ID: 296801
• Molecular Formular: C9H7IN2O2S
• Molecular Mass: 334.13355
• Monoisotopic Mass: 333.92729647
• SMILES: Ic1cnn(c1)S(=O)(=O)c1ccccc1
• Canonical SMILES: Ic1cnn(c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C9H7IN2O2S/c10-8-6-11-12(7-8)15(13,14)9-4-2-1-3-5-9/h1-7H
• InChIKey: NIKKTZOSTWOPHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-4-iodo-1H-pyrazole
• IUPAC Traditional name: 1-(benzenesulfonyl)-4-iodopyrazole
• Synonyms: 1-Benzenesulfonyl-4-iodo-1H-pyrazole; 4-Iodo-1-phenylsulfonyl-1H-pyrazole; 1-苯磺酰基-4-碘-1H-吡唑

Database IDs

• MDL Number: MFCD12922963
• PubChem SID: 180682332
• PubChem CID: 9974099

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1357474
• LogD (pH = 7.4): 2.1357484
• Log P: 2.1357484
• Molar Refractivity: 66.1282 cm^3
• Polarizability: 26.161331 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%