1-tert-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 272942
• Molecular Formular: C9H15ClN2O2S
• Molecular Mass: 250.7456
• Monoisotopic Mass: 250.05427641
• SMILES: c1(c(n(nc1C)C(C)(C)C)C)S(=O)(=O)Cl
• Canonical SMILES: Cc1nn(c(c1S(=O)(=O)Cl)C)C(C)(C)C
• InChI: InChI=1S/C9H15ClN2O2S/c1-6-8(15(10,13)14)7(2)12(11-6)9(3,4)5/h1-5H3
• InChIKey: SYPWLWGKWIMAOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12192704
• PubChem SID: 164328852
• PubChem CID: 43531775

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7322018
• LogD (pH = 7.4): 1.7322989
• Log P: 1.7323
• Molar Refractivity: 72.7024 cm^3
• Polarizability: 24.06951 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 0.06

Product Information

• Purity: 95%