2,2-dimethyl-4-oxo-7-(trifluoromethanesulfonyloxy)-2,4-dihydro-1,3-benzodioxin-5-yl trifluoromethanesulfonate

• ChemBase ID: 53734
• Molecular Formular: C12H8F6O9S2
• Molecular Mass: 474.3069392
• Monoisotopic Mass: 473.95139316
• SMILES: S(=O)(=O)(C(F)(F)F)Oc1c2C(=O)OC(Oc2cc(OS(=O)(=O)C(F)(F)F)c1)(C)C
• Canonical SMILES: O=C1OC(C)(C)Oc2c1c(cc(c2)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C12H8F6O9S2/c1-10(2)24-6-3-5(26-28(20,21)11(13,14)15)4-7(8(6)9(19)25-10)27-29(22,23)12(16,17)18/h3-4H,1-2H3
• InChIKey: STZNGFVMXJHHIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-4-oxo-7-(trifluoromethanesulfonyloxy)-2,4-dihydro-1,3-benzodioxin-5-yl trifluoromethanesulfonate
• IUPAC Traditional name: 2,2-dimethyl-4-oxo-7-(trifluoromethanesulfonyloxy)-1,3-benzodioxin-5-yl trifluoromethanesulfonate
• Synonyms: 2,2-Dimethyl-4-oxo-7-[(trifluoromethane)sulfonylox y]-2,4-dihydro-1,3-benzodioxin-5-yltrifluorometha; 2,2-dimethyl-4-oxo-7-[(trifluoromethane)sulfonyloxy]-2,4-dihydro-1,3-benzodioxin-5-yltrifluoromethanesulfonate

Database IDs

• MDL Number: MFCD18157650
• PubChem SID: 162058497
• PubChem CID: 53396421

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.456644
• LogD (pH = 7.4): 4.456644
• Log P: 4.456644
• Molar Refractivity: 77.6187 cm^3
• Polarizability: 31.759918 Å^3
• Polar Surface Area: 122.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%