{[4-(dimethyliminiumyl)-1,4-dihydropyridin-1-yl]sulfonyl}[(2,2,2-trifluoroethoxy)carbonyl]azanide

• ChemBase ID: 254803
• Molecular Formular: C10H12F3N3O4S
• Molecular Mass: 327.2801896
• Monoisotopic Mass: 327.05006154
• SMILES: S(=O)(=O)([N-]C(=O)OCC(F)(F)F)n1ccc(=[N+](C)C)cc1
• Canonical SMILES: O=C([N-]S(=O)(=O)n1ccc(=[N+](C)C)cc1)OCC(F)(F)F
• InChI: InChI=1S/C10H12F3N3O4S/c1-15(2)8-3-5-16(6-4-8)21(18,19)14-9(17)20-7-10(11,12)13/h3-6H,7H2,1-2H3
• InChIKey: MUUCSZNZSIZLAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(dimethyliminiumyl)-1,4-dihydropyridin-1-yl]sulfonyl}[(2,2,2-trifluoroethoxy)carbonyl]azanide
• IUPAC Traditional name: [4-(dimethyliminio)pyridin-1-ylsulfonyl][(2,2,2-trifluoroethoxy)carbonyl]azanide
• Synonyms: {[4-(dimethyliminiumyl)-1,4-dihydropyridine-1-]sulfonyl}[(2,2,2-trifluoroethoxy)carbonyl]azanide

Database IDs

• MDL Number: MFCD09863381
• PubChem SID: 164310713
• PubChem CID: 43810508

CALCULATED PROPERTIES

• Acid pKa: 2.6128469
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.637958
• LogD (pH = 7.4): -0.6374062
• Log P: -2.7944546
• Molar Refractivity: 78.463 cm^3
• Polarizability: 25.620571 Å^3
• Polar Surface Area: 75.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.092

Product Information

• Purity: 95%