1-(difluoromethyl)-3-methyl-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 18229
• Molecular Formular: C5H5ClF2N2O2S
• Molecular Mass: 230.6202064
• Monoisotopic Mass: 229.97283253
• SMILES: c1(S(=O)(=O)Cl)cn(nc1C)C(F)F
• Canonical SMILES: Cc1nn(cc1S(=O)(=O)Cl)C(F)F
• InChI: InChI=1S/C5H5ClF2N2O2S/c1-3-4(13(6,11)12)2-10(9-3)5(7)8/h2,5H,1H3
• InChIKey: KJILWYBETJFERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethyl)-3-methyl-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-(difluoromethyl)-3-methylpyrazole-4-sulfonyl chloride
• Synonyms: 1-Difluoromethyl-3-methyl-1H-pyrazole-4-sulfonyl chloride

Database IDs

• CAS Number: 957490-44-7
• MDL Number: MFCD04970130
• PubChem SID: 160981536
• PubChem CID: 6485422

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.405531
• LogD (pH = 7.4): 1.4055372
• Log P: 1.4055374
• Molar Refractivity: 53.756 cm^3
• Polarizability: 16.767767 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