5-methyl-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 261348
• Molecular Formular: C4H5ClN2O2S
• Molecular Mass: 180.6127
• Monoisotopic Mass: 179.97602609
• SMILES: S(=O)(=O)(c1c([nH]nc1)C)Cl
• Canonical SMILES: Cc1[nH]ncc1S(=O)(=O)Cl
• InChI: InChI=1S/C4H5ClN2O2S/c1-3-4(2-6-7-3)10(5,8)9/h2H,1H3,(H,6,7)
• InChIKey: HAIPHBVEKLIHCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 3-methyl-2H-pyrazole-4-sulfonyl chloride
• Synonyms: 5-methyl-1H-pyrazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD12798956
• PubChem SID: 164317258
• PubChem CID: 50987638

CALCULATED PROPERTIES

• Acid pKa: 7.367611
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41757396
• LogD (pH = 7.4): 0.117059566
• Log P: 0.42329416
• Molar Refractivity: 39.0893 cm^3
• Polarizability: 15.142042 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): -1.462

Product Information

• Purity: 95%