1-cyclopropyloxyethyl trifluoromethanesulfonate

C6H9F3O4S — CID 154943234

IUPAC1-cyclopropyloxyethyl trifluoromethanesulfonate
SMILESCC(OC1CC1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H9F3O4S/c1-4(12-5-2-3-5)13-14(10,11)6(7,8)9/h4-5H,2-3H2,1H3
InChIKeyJLJBGGGWZDMQKT-UHFFFAOYSA-N
MW234.19 g/mol
LogP1.38
Rot. Bonds4

About 1-cyclopropyloxyethyl trifluoromethanesulfonate

1-cyclopropyloxyethyl trifluoromethanesulfonate (PubChem CID 154943234) has the molecular formula C6H9F3O4S and a molecular weight of 234.19 g/mol. Its IUPAC name is 1-cyclopropyloxyethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-cyclopropyloxyethyl trifluoromethanesulfonate
PubChem CID154943234
Molecular FormulaC6H9F3O4S
Molecular Weight234.19 g/mol
Exact Mass234.02
IUPAC Name1-cyclopropyloxyethyl trifluoromethanesulfonate
SMILESCC(OC1CC1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H9F3O4S/c1-4(12-5-2-3-5)13-14(10,11)6(7,8)9/h4-5H,2-3H2,1H3
InChIKeyJLJBGGGWZDMQKT-UHFFFAOYSA-N
XLogP1.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1-cyclopropyloxyethyl trifluoromethanesulfonate?
The IUPAC name of 1-cyclopropyloxyethyl trifluoromethanesulfonate (CID 154943234) is 1-cyclopropyloxyethyl trifluoromethanesulfonate.
What is the SMILES notation for 1-cyclopropyloxyethyl trifluoromethanesulfonate?
The canonical SMILES for 1-cyclopropyloxyethyl trifluoromethanesulfonate is CC(OC1CC1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-cyclopropyloxyethyl trifluoromethanesulfonate?
The InChIKey is JLJBGGGWZDMQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O4S/c1-4(12-5-2-3-5)13-14(10,11)6(7,8)9/h4-5H,2-3H2,1H3.
What are the key properties of 1-cyclopropyloxyethyl trifluoromethanesulfonate?
1-cyclopropyloxyethyl trifluoromethanesulfonate has a molecular weight of 234.19 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyloxyethyl trifluoromethanesulfonate is sourced from PubChem (CID 154943234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).