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

• ChemBase ID: 97464
• Molecular Formular: C8H6F8O6
• Molecular Mass: 350.1168656
• Monoisotopic Mass: 350.00366367
• SMILES: O(C)C(=O)C(F)(F)OC(C(OC(C(=O)OC)(F)F)(F)F)(F)F
• Canonical SMILES: COC(=O)C(OC(C(OC(C(=O)OC)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H6F8O6/c1-19-3(17)5(9,10)21-7(13,14)8(15,16)22-6(11,12)4(18)20-2/h1-2H3
• InChIKey: QSOLRJAJYGNQPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetate
• IUPAC Traditional name: methyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetate
• Synonyms: Dimethyl perfluoro-3,6-dioxaoctane-1,8-dioate

Database IDs

• CAS Number: 24647-20-9
• MDL Number: MFCD03094248
• PubChem SID: 162084071
• PubChem CID: 2778346

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3266404
• LogD (pH = 7.4): 3.3266404
• Log P: 3.3266404
• Molar Refractivity: 48.3242 cm^3
• Polarizability: 18.674055 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant