trimethylsilyl 1,1,2,2-tetrafluoro-2-(pentafluoroethoxy)ethane-1-sulfonate

• ChemBase ID: 93554
• Molecular Formular: C7H9F9O4SSi
• Molecular Mass: 388.2800888
• Monoisotopic Mass: 387.98471028
• SMILES: O(C(F)(F)C(S(=O)(=O)O[Si](C)(C)C)(F)F)C(C(F)(F)F)(F)F
• Canonical SMILES: C[Si](OS(=O)(=O)C(C(OC(C(F)(F)F)(F)F)(F)F)(F)F)(C)C
• InChI: InChI=1S/C7H9F9O4SSi/c1-22(2,3)20-21(17,18)7(15,16)6(13,14)19-5(11,12)4(8,9)10/h1-3H3
• InChIKey: TXHZECVJWFWGDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethylsilyl 1,1,2,2-tetrafluoro-2-(pentafluoroethoxy)ethane-1-sulfonate
• IUPAC Traditional name: trimethylsilyl 1,1,2,2-tetrafluoro-2-(pentafluoroethoxy)ethanesulfonate
• Synonyms: Trimethylsilyl perfluoro(2-ethoxyethane)sulphonate

Database IDs

• CAS Number: 136049-37-1
• MDL Number: MFCD00155955
• PubChem SID: 162080239
• PubChem CID: 2782566

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8969
• LogD (pH = 7.4): 4.8969
• Log P: 4.8969
• Molar Refractivity: 51.2705 cm^3
• Polarizability: 21.985853 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant