2-propoxyethyl trifluoromethanesulfonate

C6H11F3O4S — CID 106509992

IUPAC2-propoxyethyl trifluoromethanesulfonate
SMILESCCCOCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H11F3O4S/c1-2-3-12-4-5-13-14(10,11)6(7,8)9/h2-5H2,1H3
InChIKeyHWBHWPJNZCJBLS-UHFFFAOYSA-N
MW236.21 g/mol
LogP1.28
Rot. Bonds6

About 2-propoxyethyl trifluoromethanesulfonate

2-propoxyethyl trifluoromethanesulfonate (PubChem CID 106509992) has the molecular formula C6H11F3O4S and a molecular weight of 236.21 g/mol. Its IUPAC name is 2-propoxyethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-propoxyethyl trifluoromethanesulfonate
PubChem CID106509992
Molecular FormulaC6H11F3O4S
Molecular Weight236.21 g/mol
Exact Mass236.03
IUPAC Name2-propoxyethyl trifluoromethanesulfonate
SMILESCCCOCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H11F3O4S/c1-2-3-12-4-5-13-14(10,11)6(7,8)9/h2-5H2,1H3
InChIKeyHWBHWPJNZCJBLS-UHFFFAOYSA-N
XLogP1.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(trifluoromethoxy)ethoxy]ethyl trifluoromethanesulfonate
CID 10494826
4-(2-methoxyethoxy)butyl trifluoromethanesulfonate
CID 139845363
2-(2-phenylethoxy)ethyl trifluoromethanesulfonate
CID 86626735
sodium 2-propoxyethyl sulfate
CID 101475509
(3-methoxy-3-methylbutyl) trifluoromethanesulfonate
CID 106669365
3-methylsulfanylpropyl trifluoromethanesulfonate
CID 131111919
3-aminopropyl trifluoromethanesulfonate
CID 129180621
hexyl trifluoromethanesulfonate;pyridine
CID 87250212
2-[2-[2-(2-methylsulfonyloxyethoxy)ethoxy]ethoxy]butanoic acid
CID 155251143
prop-2-enyl 2-propoxyethyl sulfate
CID 87060829
4-propan-2-yloxybutyl trifluoromethanesulfonate
CID 139845412
6-(2-hexoxyethoxy)hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;hydrofluoride
CID 18995497

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl trifluoromethanesulfonate?
The IUPAC name of 2-propoxyethyl trifluoromethanesulfonate (CID 106509992) is 2-propoxyethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-propoxyethyl trifluoromethanesulfonate?
The canonical SMILES for 2-propoxyethyl trifluoromethanesulfonate is CCCOCCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-propoxyethyl trifluoromethanesulfonate?
The InChIKey is HWBHWPJNZCJBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O4S/c1-2-3-12-4-5-13-14(10,11)6(7,8)9/h2-5H2,1H3.
What are the key properties of 2-propoxyethyl trifluoromethanesulfonate?
2-propoxyethyl trifluoromethanesulfonate has a molecular weight of 236.21 g/mol, XLogP of 1.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl trifluoromethanesulfonate is sourced from PubChem (CID 106509992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).