1-(difluoromethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 18228
• Molecular Formular: C6H7ClF2N2O2S
• Molecular Mass: 244.6467864
• Monoisotopic Mass: 243.98848259
• SMILES: c1(c(n(nc1C)C(F)F)C)S(=O)(=O)Cl
• Canonical SMILES: Cc1nn(c(c1S(=O)(=O)Cl)C)C(F)F
• InChI: InChI=1S/C6H7ClF2N2O2S/c1-3-5(14(7,12)13)4(2)11(10-3)6(8)9/h6H,1-2H3
• InChIKey: HLIWWBFDPRHELR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonyl chloride
• Synonyms: 1-Difluoromethyl-3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride

Database IDs

• CAS Number: 943152-92-9
• MDL Number: MFCD04969995
• PubChem SID: 160981535
• PubChem CID: 6485421

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6050719
• LogD (pH = 7.4): 1.6050982
• Log P: 1.6050986
• Molar Refractivity: 58.9057 cm^3
• Polarizability: 18.473387 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false