2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]ethyl methanesulfonate

C9H9F11O6S — CID 21225292

IUPAC2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F11O6S/c1-27(21,22)24-3-2-23-4-5(10,11)25-8(17,18)9(19,20)26-7(15,16)6(12,13)14/h2-4H2,1H3
InChIKeyGMNRLSMTCWQFKY-UHFFFAOYSA-N
MW454.21 g/mol
LogP2.95
Rot. Bonds11

About 2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]ethyl methanesulfonate

2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]ethyl methanesulfonate (PubChem CID 21225292) has the molecular formula C9H9F11O6S and a molecular weight of 454.21 g/mol. Its IUPAC name is 2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]ethyl methanesulfonate
PubChem CID21225292
Molecular FormulaC9H9F11O6S
Molecular Weight454.21 g/mol
Exact Mass453.99
IUPAC Name2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F11O6S/c1-27(21,22)24-3-2-23-4-5(10,11)25-8(17,18)9(19,20)26-7(15,16)6(12,13)14/h2-4H2,1H3
InChIKeyGMNRLSMTCWQFKY-UHFFFAOYSA-N
XLogP2.95
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.21
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(Trifluoromethylsulfonyloxy)ethoxy]ethoxy]ethyl trifluoromethanesulfonate
CID 10621697
2-[2-[2-[2-(Trifluoromethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl trifluoromethanesulfonate
CID 10647529
2-[2-[2-[2-[2-(Trifluoromethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl trifluoromethanesulfonate
CID 10839160
2-[2-[2-[2-[2-[2-(Trifluoromethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl trifluoromethanesulfonate
CID 10816385
[2-[2-[1,1-Difluoro-2-(trifluoromethylsulfonyloxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] trifluoromethanesulfonate
CID 44234113
2-(2-(2-Methoxyethoxy)ethoxy)ethyl 2,2,2-trifluoroethane-1-sulfonate
CID 170900580
2-Ethoxyethyl triflate
CID 16050164
2-Methanesulfonyloxyethyl 2,2,2-trifluorethyl ether
CID 18673718
[2,2-Difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethyl] trifluoromethanesulfonate
CID 18995449
2-[2-(Difluoromethoxy)ethoxy]ethyl methanesulfonate
CID 19828982
Lithium;1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane;trifluoromethanesulfonate
CID 23717802
(2-Butoxy-1,2,2-trifluoroethyl) trifluoromethanesulfonate
CID 53687659

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]ethyl methanesulfonate?
The IUPAC name of 2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]ethyl methanesulfonate (CID 21225292) is 2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]ethyl methanesulfonate is CS(=O)(=O)OCCOCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F.
What is the InChIKey of 2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]ethyl methanesulfonate?
The InChIKey is GMNRLSMTCWQFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F11O6S/c1-27(21,22)24-3-2-23-4-5(10,11)25-8(17,18)9(19,20)26-7(15,16)6(12,13)14/h2-4H2,1H3.
What are the key properties of 2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]ethyl methanesulfonate?
2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]ethyl methanesulfonate has a molecular weight of 454.21 g/mol, XLogP of 2.95, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]ethyl methanesulfonate is sourced from PubChem (CID 21225292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).