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

C10H16F6O9S2 — CID 87804664

IUPAC[2-[2-(2-ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate
SMILESCCOCCOCCOCC(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H16F6O9S2/c1-2-21-3-4-22-5-6-23-7-8(24-26(17,18)9(11,12)13)25-27(19,20)10(14,15)16/h8H,2-7H2,1H3
InChIKeyFERIFGPOGMNYDW-UHFFFAOYSA-N
MW458.35 g/mol
LogP1.11
Rot. Bonds13

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

[2-[2-(2-ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate (PubChem CID 87804664) has the molecular formula C10H16F6O9S2 and a molecular weight of 458.35 g/mol. Its IUPAC name is [2-[2-(2-ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[2-(2-ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate
PubChem CID87804664
Molecular FormulaC10H16F6O9S2
Molecular Weight458.35 g/mol
Exact Mass458.01
IUPAC Name[2-[2-(2-ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate
SMILESCCOCCOCCOCC(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H16F6O9S2/c1-2-21-3-4-22-5-6-23-7-8(24-26(17,18)9(11,12)13)25-27(19,20)10(14,15)16/h8H,2-7H2,1H3
InChIKeyFERIFGPOGMNYDW-UHFFFAOYSA-N
XLogP1.11
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate?
The IUPAC name of [2-[2-(2-ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate (CID 87804664) is [2-[2-(2-ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[2-(2-ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[2-(2-ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate is CCOCCOCCOCC(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[2-(2-ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate?
The InChIKey is FERIFGPOGMNYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F6O9S2/c1-2-21-3-4-22-5-6-23-7-8(24-26(17,18)9(11,12)13)25-27(19,20)10(14,15)16/h8H,2-7H2,1H3.
What are the key properties of [2-[2-(2-ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate?
[2-[2-(2-ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate has a molecular weight of 458.35 g/mol, XLogP of 1.11, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethyl] trifluoromethanesulfonate is sourced from PubChem (CID 87804664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).