1-(2-butoxy-1,1,2,2-tetrafluoroethoxy)ethyl trifluoromethanesulfonate

C9H13F7O5S — CID 54556324

IUPAC1-(2-butoxy-1,1,2,2-tetrafluoroethoxy)ethyl trifluoromethanesulfonate
SMILESCCCCOC(F)(F)C(F)(F)OC(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H13F7O5S/c1-3-4-5-19-7(10,11)8(12,13)20-6(2)21-22(17,18)9(14,15)16/h6H,3-5H2,1-2H3
InChIKeyZNKNKCWYUGOVSG-UHFFFAOYSA-N
MW366.25 g/mol
LogP3.22
Rot. Bonds9

About 1-(2-butoxy-1,1,2,2-tetrafluoroethoxy)ethyl trifluoromethanesulfonate

1-(2-butoxy-1,1,2,2-tetrafluoroethoxy)ethyl trifluoromethanesulfonate (PubChem CID 54556324) has the molecular formula C9H13F7O5S and a molecular weight of 366.25 g/mol. Its IUPAC name is 1-(2-butoxy-1,1,2,2-tetrafluoroethoxy)ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(2-butoxy-1,1,2,2-tetrafluoroethoxy)ethyl trifluoromethanesulfonate
PubChem CID54556324
Molecular FormulaC9H13F7O5S
Molecular Weight366.25 g/mol
Exact Mass366.04
IUPAC Name1-(2-butoxy-1,1,2,2-tetrafluoroethoxy)ethyl trifluoromethanesulfonate
SMILESCCCCOC(F)(F)C(F)(F)OC(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H13F7O5S/c1-3-4-5-19-7(10,11)8(12,13)20-6(2)21-22(17,18)9(14,15)16/h6H,3-5H2,1-2H3
InChIKeyZNKNKCWYUGOVSG-UHFFFAOYSA-N
XLogP3.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'Perfluorinated_chain', '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 1-(2-butoxy-1,1,2,2-tetrafluoroethoxy)ethyl trifluoromethanesulfonate?
The IUPAC name of 1-(2-butoxy-1,1,2,2-tetrafluoroethoxy)ethyl trifluoromethanesulfonate (CID 54556324) is 1-(2-butoxy-1,1,2,2-tetrafluoroethoxy)ethyl trifluoromethanesulfonate.
What is the SMILES notation for 1-(2-butoxy-1,1,2,2-tetrafluoroethoxy)ethyl trifluoromethanesulfonate?
The canonical SMILES for 1-(2-butoxy-1,1,2,2-tetrafluoroethoxy)ethyl trifluoromethanesulfonate is CCCCOC(F)(F)C(F)(F)OC(C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-(2-butoxy-1,1,2,2-tetrafluoroethoxy)ethyl trifluoromethanesulfonate?
The InChIKey is ZNKNKCWYUGOVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F7O5S/c1-3-4-5-19-7(10,11)8(12,13)20-6(2)21-22(17,18)9(14,15)16/h6H,3-5H2,1-2H3.
What are the key properties of 1-(2-butoxy-1,1,2,2-tetrafluoroethoxy)ethyl trifluoromethanesulfonate?
1-(2-butoxy-1,1,2,2-tetrafluoroethoxy)ethyl trifluoromethanesulfonate has a molecular weight of 366.25 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxy-1,1,2,2-tetrafluoroethoxy)ethyl trifluoromethanesulfonate is sourced from PubChem (CID 54556324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).