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

• ChemBase ID: 31853
• Molecular Formular: C4H3ClF2N2O2S
• Molecular Mass: 216.5936264
• Monoisotopic Mass: 215.95718247
• SMILES: S(=O)(=O)(c1cn(nc1)C(F)F)Cl
• Canonical SMILES: FC(n1ncc(c1)S(=O)(=O)Cl)F
• InChI: InChI=1S/C4H3ClF2N2O2S/c5-12(10,11)3-1-8-9(2-3)4(6)7/h1-2,4H
• InChIKey: NAGBFMWJADECPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1006320-00-8
• MDL Number: MFCD08558182
• PubChem SID: 160995160
• PubChem CID: 19616572

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2741666
• LogD (pH = 7.4): 1.2741672
• Log P: 1.2741672
• Molar Refractivity: 49.1645 cm^3
• Polarizability: 15.072776 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