[3-cyclopropyl-5-(1-methoxyethyl)phenyl] trifluoromethanesulfonate

C13H15F3O4S — CID 134249095

IUPAC[3-cyclopropyl-5-(1-methoxyethyl)phenyl] trifluoromethanesulfonate
SMILESCOC(C)c1cc(OS(=O)(=O)C(F)(F)F)cc(C2CC2)c1
InChIInChI=1S/C13H15F3O4S/c1-8(19-2)10-5-11(9-3-4-9)7-12(6-10)20-21(17,18)13(14,15)16/h5-9H,3-4H2,1-2H3
InChIKeyPUGCABZENOJPOI-UHFFFAOYSA-N
MW324.32 g/mol
LogP3.50
Rot. Bonds5

About [3-cyclopropyl-5-(1-methoxyethyl)phenyl] trifluoromethanesulfonate

[3-cyclopropyl-5-(1-methoxyethyl)phenyl] trifluoromethanesulfonate (PubChem CID 134249095) has the molecular formula C13H15F3O4S and a molecular weight of 324.32 g/mol. Its IUPAC name is [3-cyclopropyl-5-(1-methoxyethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-cyclopropyl-5-(1-methoxyethyl)phenyl] trifluoromethanesulfonate
PubChem CID134249095
Molecular FormulaC13H15F3O4S
Molecular Weight324.32 g/mol
Exact Mass324.06
IUPAC Name[3-cyclopropyl-5-(1-methoxyethyl)phenyl] trifluoromethanesulfonate
SMILESCOC(C)c1cc(OS(=O)(=O)C(F)(F)F)cc(C2CC2)c1
InChIInChI=1S/C13H15F3O4S/c1-8(19-2)10-5-11(9-3-4-9)7-12(6-10)20-21(17,18)13(14,15)16/h5-9H,3-4H2,1-2H3
InChIKeyPUGCABZENOJPOI-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 [3-cyclopropyl-5-(1-methoxyethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-cyclopropyl-5-(1-methoxyethyl)phenyl] trifluoromethanesulfonate (CID 134249095) is [3-cyclopropyl-5-(1-methoxyethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-cyclopropyl-5-(1-methoxyethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-cyclopropyl-5-(1-methoxyethyl)phenyl] trifluoromethanesulfonate is COC(C)c1cc(OS(=O)(=O)C(F)(F)F)cc(C2CC2)c1.
What is the InChIKey of [3-cyclopropyl-5-(1-methoxyethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is PUGCABZENOJPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O4S/c1-8(19-2)10-5-11(9-3-4-9)7-12(6-10)20-21(17,18)13(14,15)16/h5-9H,3-4H2,1-2H3.
What are the key properties of [3-cyclopropyl-5-(1-methoxyethyl)phenyl] trifluoromethanesulfonate?
[3-cyclopropyl-5-(1-methoxyethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 324.32 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyl-5-(1-methoxyethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 134249095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).