1-benzyl-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 261495
• Molecular Formular: C10H9ClN2O2S
• Molecular Mass: 256.70866
• Monoisotopic Mass: 256.00732622
• SMILES: S(=O)(=O)(c1cn(nc1)Cc1ccccc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C10H9ClN2O2S/c11-16(14,15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2
• InChIKey: HGMRBJPAOYCPEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-benzylpyrazole-4-sulfonyl chloride
• Synonyms: 1-benzyl-1H-pyrazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD12192693
• PubChem SID: 164317405
• PubChem CID: 43531756

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0718799
• LogD (pH = 7.4): 2.071882
• Log P: 2.071882
• Molar Refractivity: 73.7682 cm^3
• Polarizability: 24.582659 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 0.243

Product Information

• Purity: 95%