[2-(2-ethoxyethoxy)-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate

C8H12F6O8S2 — CID 87804409

IUPAC[2-(2-ethoxyethoxy)-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate
SMILESCCOCCOCC(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F6O8S2/c1-2-19-3-4-20-5-6(21-23(15,16)7(9,10)11)22-24(17,18)8(12,13)14/h6H,2-5H2,1H3
InChIKeyHIENMZSFTWMOQM-UHFFFAOYSA-N
MW414.30 g/mol
LogP1.10
Rot. Bonds10

About [2-(2-ethoxyethoxy)-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate

[2-(2-ethoxyethoxy)-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate (PubChem CID 87804409) has the molecular formula C8H12F6O8S2 and a molecular weight of 414.30 g/mol. Its IUPAC name is [2-(2-ethoxyethoxy)-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(2-ethoxyethoxy)-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate
PubChem CID87804409
Molecular FormulaC8H12F6O8S2
Molecular Weight414.30 g/mol
Exact Mass413.99
IUPAC Name[2-(2-ethoxyethoxy)-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate
SMILESCCOCCOCC(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F6O8S2/c1-2-19-3-4-20-5-6(21-23(15,16)7(9,10)11)22-24(17,18)8(12,13)14/h6H,2-5H2,1H3
InChIKeyHIENMZSFTWMOQM-UHFFFAOYSA-N
XLogP1.10
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', '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
1-(2-Ethoxy-1,1,2-trifluoro-2-methoxyethoxy)ethyl trifluoromethanesulfonate
CID 53909362
1-(2-Butoxy-1,1,2,2-tetrafluoroethoxy)ethyl trifluoromethanesulfonate
CID 54556324
[1,2,2-Trifluoro-2-[2-(2-methoxyethoxy)ethoxy]ethyl] trifluoromethanesulfonate
CID 57024501
2-[2-[2-(2-Ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethoxy]ethyl trifluoromethanesulfonate
CID 87803829
[2-[2-[2-(2-Ethoxyethoxy)ethoxy]ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate
CID 87803830
[2-[2-(2-Ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate
CID 87804664
[1,1,2,2-Tetrafluoro-2-[2-(2-methoxyethoxy)ethoxy]ethyl] trifluoromethanesulfonate
CID 88160590

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyethoxy)-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate?
The IUPAC name of [2-(2-ethoxyethoxy)-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate (CID 87804409) is [2-(2-ethoxyethoxy)-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(2-ethoxyethoxy)-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(2-ethoxyethoxy)-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate is CCOCCOCC(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-(2-ethoxyethoxy)-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate?
The InChIKey is HIENMZSFTWMOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F6O8S2/c1-2-19-3-4-20-5-6(21-23(15,16)7(9,10)11)22-24(17,18)8(12,13)14/h6H,2-5H2,1H3.
What are the key properties of [2-(2-ethoxyethoxy)-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate?
[2-(2-ethoxyethoxy)-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate has a molecular weight of 414.30 g/mol, XLogP of 1.10, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyethoxy)-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate is sourced from PubChem (CID 87804409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).