methyl 2-{2-[2-(1,1-difluoro-2-methoxy-2-oxoethoxy)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy}-2,2-difluoroacetate

• ChemBase ID: 97548
• Molecular Formular: C10H6F12O7
• Molecular Mass: 466.1312784
• Monoisotopic Mass: 465.99219117
• SMILES: O(C(C(OC(C(OC(C(=O)OC)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(=O)OC)(F)F
• Canonical SMILES: COC(=O)C(OC(C(OC(C(OC(C(=O)OC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10H6F12O7/c1-25-3(23)5(11,12)27-7(15,16)9(19,20)29-10(21,22)8(17,18)28-6(13,14)4(24)26-2/h1-2H3
• InChIKey: WLUWVVHUMQEZQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[2-(1,1-difluoro-2-methoxy-2-oxoethoxy)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy}-2,2-difluoroacetate
• IUPAC Traditional name: methyl 2-{2-[2-(1,1-difluoro-2-methoxy-2-oxoethoxy)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy}-2,2-difluoroacetate
• Synonyms: Dimethyl perfluoro-3,6,9-trioxaundecane-1,11-dioate

Database IDs

• CAS Number: 35910-59-9
• MDL Number: MFCD03094250
• PubChem SID: 162084155
• PubChem CID: 2778357

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.975942
• LogD (pH = 7.4): 4.975942
• Log P: 4.975942
• Molar Refractivity: 60.4979 cm^3
• Polarizability: 23.273443 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant