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

C12H20F6O10S2 — CID 87803830

IUPAC[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate
SMILESCCOCCOCCOCCOCC(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H20F6O10S2/c1-2-23-3-4-24-5-6-25-7-8-26-9-10(27-29(19,20)11(13,14)15)28-30(21,22)12(16,17)18/h10H,2-9H2,1H3
InChIKeyXVSHZZGBFDMQLS-UHFFFAOYSA-N
MW502.40 g/mol
LogP1.13
Rot. Bonds16

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

[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate (PubChem CID 87803830) has the molecular formula C12H20F6O10S2 and a molecular weight of 502.40 g/mol. Its IUPAC name is [2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate
PubChem CID87803830
Molecular FormulaC12H20F6O10S2
Molecular Weight502.40 g/mol
Exact Mass502.04
IUPAC Name[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate
SMILESCCOCCOCCOCCOCC(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H20F6O10S2/c1-2-23-3-4-24-5-6-25-7-8-26-9-10(27-29(19,20)11(13,14)15)28-30(21,22)12(16,17)18/h10H,2-9H2,1H3
InChIKeyXVSHZZGBFDMQLS-UHFFFAOYSA-N
XLogP1.13
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.40
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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
1-(2-Ethoxy-1,1,2-trifluoro-2-methoxyethoxy)ethyl trifluoromethanesulfonate
CID 53909362
2-[2-[2-(2-Ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethoxy]ethyl trifluoromethanesulfonate
CID 87803829
[2-(2-Ethoxyethoxy)-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate
CID 87804409
[2-[2-(2-Ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate
CID 87804664
CID 158120479
CID 158120479
Lithium;bis(trifluoromethylsulfonyl)azanide;1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CID 160232373
Lithium;bis(trifluoromethylsulfonyl)azanide;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
CID 172754540
Methoxymethane;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane;2-[2-[2-(trifluoromethylsulfonyloxy)ethoxy]ethoxy]ethyl trifluoromethanesulfonate;hydrochloride
CID 173293504

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate?
The IUPAC name of [2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate (CID 87803830) is [2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate is CCOCCOCCOCCOCC(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate?
The InChIKey is XVSHZZGBFDMQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F6O10S2/c1-2-23-3-4-24-5-6-25-7-8-26-9-10(27-29(19,20)11(13,14)15)28-30(21,22)12(16,17)18/h10H,2-9H2,1H3.
What are the key properties of [2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate?
[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate has a molecular weight of 502.40 g/mol, XLogP of 1.13, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate is sourced from PubChem (CID 87803830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).