2-methoxyethyl 2,2,2-trifluoroethanesulfonate

C5H9F3O4S — CID 3081694

IUPAC2-methoxyethyl 2,2,2-trifluoroethanesulfonate
SMILESCOCCOS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C5H9F3O4S/c1-11-2-3-12-13(9,10)4-5(6,7)8/h2-4H2,1H3
InChIKeyDISXNVGIQYXZRE-UHFFFAOYSA-N
MW222.18 g/mol
LogP0.54
Rot. Bonds5

About 2-methoxyethyl 2,2,2-trifluoroethanesulfonate

2-methoxyethyl 2,2,2-trifluoroethanesulfonate (PubChem CID 3081694) has the molecular formula C5H9F3O4S and a molecular weight of 222.18 g/mol. Its IUPAC name is 2-methoxyethyl 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name2-methoxyethyl 2,2,2-trifluoroethanesulfonate
PubChem CID3081694
Molecular FormulaC5H9F3O4S
Molecular Weight222.18 g/mol
Exact Mass222.02
IUPAC Name2-methoxyethyl 2,2,2-trifluoroethanesulfonate
SMILESCOCCOS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C5H9F3O4S/c1-11-2-3-12-13(9,10)4-5(6,7)8/h2-4H2,1H3
InChIKeyDISXNVGIQYXZRE-UHFFFAOYSA-N
XLogP0.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 50.54
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2,2,2-trifluoroethanesulfonate?
The IUPAC name of 2-methoxyethyl 2,2,2-trifluoroethanesulfonate (CID 3081694) is 2-methoxyethyl 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for 2-methoxyethyl 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for 2-methoxyethyl 2,2,2-trifluoroethanesulfonate is COCCOS(=O)(=O)CC(F)(F)F.
What is the InChIKey of 2-methoxyethyl 2,2,2-trifluoroethanesulfonate?
The InChIKey is DISXNVGIQYXZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O4S/c1-11-2-3-12-13(9,10)4-5(6,7)8/h2-4H2,1H3.
What are the key properties of 2-methoxyethyl 2,2,2-trifluoroethanesulfonate?
2-methoxyethyl 2,2,2-trifluoroethanesulfonate has a molecular weight of 222.18 g/mol, XLogP of 0.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 3081694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).