4,6-dimethylpyrimidine-2-sulfonyl fluoride

• ChemBase ID: 94058
• Molecular Formular: C6H7FN2O2S
• Molecular Mass: 190.1953832
• Monoisotopic Mass: 190.02122669
• SMILES: n1c(nc(cc1C)C)S(=O)(=O)F
• Canonical SMILES: Cc1nc(nc(c1)C)S(=O)(=O)F
• InChI: InChI=1S/C6H7FN2O2S/c1-4-3-5(2)9-6(8-4)12(7,10)11/h3H,1-2H3
• InChIKey: BPDMJOYLYBUPSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethylpyrimidine-2-sulfonyl fluoride
• IUPAC Traditional name: 4,6-dimethylpyrimidine-2-sulfonyl fluoride
• Synonyms: 4,6-Dimethylpyrimidine-2-sulphonyl fluoride

Database IDs

• MDL Number: MFCD09265504
• PubChem SID: 162080713
• PubChem CID: 14404718

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6499756
• LogD (pH = 7.4): 0.6499756
• Log P: 0.6499756
• Molar Refractivity: 41.4105 cm^3
• Polarizability: 16.149807 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive