5-tert-butyl-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 277960
• Molecular Formular: C7H11ClN2O2S
• Molecular Mass: 222.69244
• Monoisotopic Mass: 222.02297628
• SMILES: c1(S(=O)(=O)Cl)c([nH]nc1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]ncc1S(=O)(=O)Cl)(C)C
• InChI: InChI=1S/C7H11ClN2O2S/c1-7(2,3)6-5(4-9-10-6)13(8,11)12/h4H,1-3H3,(H,9,10)
• InChIKey: ABOMRAOEHFYMJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14657991
• PubChem SID: 164333870
• PubChem CID: 54594799

CALCULATED PROPERTIES

• Acid pKa: 7.116531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.678661
• LogD (pH = 7.4): 1.2432268
• Log P: 1.6887902
• Molar Refractivity: 52.483 cm^3
• Polarizability: 20.575335 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.135

Product Information

• Purity: 95%