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

C12H20F6O10S2 — CID 87803829

IUPAC2-[2-[2-(2-ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethoxy]ethyl trifluoromethanesulfonate
SMILESCCOCCOCCOCC(OCCOS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H20F6O10S2/c1-2-23-3-4-24-5-6-25-9-10(28-30(21,22)12(16,17)18)26-7-8-27-29(19,20)11(13,14)15/h10H,2-9H2,1H3
InChIKeyJGMSRCOFHJWUNV-UHFFFAOYSA-N
MW502.40 g/mol
LogP1.13
Rot. Bonds16

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

2-[2-[2-(2-ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethoxy]ethyl trifluoromethanesulfonate (PubChem CID 87803829) has the molecular formula C12H20F6O10S2 and a molecular weight of 502.40 g/mol. Its IUPAC name is 2-[2-[2-(2-ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethoxy]ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-[2-[2-(2-ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethoxy]ethyl trifluoromethanesulfonate
PubChem CID87803829
Molecular FormulaC12H20F6O10S2
Molecular Weight502.40 g/mol
Exact Mass502.04
IUPAC Name2-[2-[2-(2-ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethoxy]ethyl trifluoromethanesulfonate
SMILESCCOCCOCCOCC(OCCOS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H20F6O10S2/c1-2-23-3-4-24-5-6-25-9-10(28-30(21,22)12(16,17)18)26-7-8-27-29(19,20)11(13,14)15/h10H,2-9H2,1H3
InChIKeyJGMSRCOFHJWUNV-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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethoxy]ethyl trifluoromethanesulfonate?
The IUPAC name of 2-[2-[2-(2-ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethoxy]ethyl trifluoromethanesulfonate (CID 87803829) is 2-[2-[2-(2-ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethoxy]ethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-[2-[2-(2-ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethoxy]ethyl trifluoromethanesulfonate?
The canonical SMILES for 2-[2-[2-(2-ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethoxy]ethyl trifluoromethanesulfonate is CCOCCOCCOCC(OCCOS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-[2-[2-(2-ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethoxy]ethyl trifluoromethanesulfonate?
The InChIKey is JGMSRCOFHJWUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F6O10S2/c1-2-23-3-4-24-5-6-25-9-10(28-30(21,22)12(16,17)18)26-7-8-27-29(19,20)11(13,14)15/h10H,2-9H2,1H3.
What are the key properties of 2-[2-[2-(2-ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethoxy]ethyl trifluoromethanesulfonate?
2-[2-[2-(2-ethoxyethoxy)ethoxy]-1-(trifluoromethylsulfonyloxy)ethoxy]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]-1-(trifluoromethylsulfonyloxy)ethoxy]ethyl trifluoromethanesulfonate is sourced from PubChem (CID 87803829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).