1-methyl-1H-imidazole-2-sulfonyl fluoride

• ChemBase ID: 94062
• Molecular Formular: C4H5FN2O2S
• Molecular Mass: 164.1581032
• Monoisotopic Mass: 164.00557663
• SMILES: S(=O)(=O)(c1nccn1C)F
• Canonical SMILES: Cn1ccnc1S(=O)(=O)F
• InChI: InChI=1S/C4H5FN2O2S/c1-7-3-2-6-4(7)10(5,8)9/h2-3H,1H3
• InChIKey: SNHGIVRTDYJPBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazole-2-sulfonyl fluoride
• IUPAC Traditional name: 1-methylimidazole-2-sulfonyl fluoride
• Synonyms: 1-Methyl-1H-imidazole-2-sulphonyl fluoride

Database IDs

• MDL Number: MFCD09265515
• PubChem SID: 162080717
• PubChem CID: 17750285

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.42141557
• LogD (pH = 7.4): 0.42141566
• Log P: 0.42141566
• Molar Refractivity: 32.942 cm^3
• Polarizability: 13.058698 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive