1-(propan-2-yl)-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 120965
• Molecular Formular: C6H9ClN2O2S
• Molecular Mass: 208.66586
• Monoisotopic Mass: 208.00732622
• SMILES: S(=O)(=O)(c1cn(nc1)C(C)C)Cl
• Canonical SMILES: CC(n1ncc(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C6H9ClN2O2S/c1-5(2)9-4-6(3-8-9)12(7,10)11/h3-5H,1-2H3
• InChIKey: NMTQIKMRKYKKBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-isopropylpyrazole-4-sulfonyl chloride
• Synonyms: 1-(propan-2-yl)-1H-pyrazole-4-sulfonyl chloride; 1-isopropyl-1H-pyrazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD12403828
• PubChem SID: 162215318
• PubChem CID: 54595051

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1207898
• LogD (pH = 7.4): 1.1207919
• Log P: 1.1207919
• Molar Refractivity: 58.323 cm^3
• Polarizability: 18.756935 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): -0.877

Product Information

• Purity: 95%