[4-(oxan-4-yl)phenyl] trifluoromethanesulfonate

C12H13F3O4S — CID 18402509

IUPAC[4-(oxan-4-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C2CCOCC2)cc1)C(F)(F)F
InChIInChI=1S/C12H13F3O4S/c13-12(14,15)20(16,17)19-11-3-1-9(2-4-11)10-5-7-18-8-6-10/h1-4,10H,5-8H2
InChIKeyTYLQGUFVJUJSNG-UHFFFAOYSA-N
MW310.29 g/mol
LogP2.81
Rot. Bonds3

About [4-(oxan-4-yl)phenyl] trifluoromethanesulfonate

[4-(oxan-4-yl)phenyl] trifluoromethanesulfonate (PubChem CID 18402509) has the molecular formula C12H13F3O4S and a molecular weight of 310.29 g/mol. Its IUPAC name is [4-(oxan-4-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(oxan-4-yl)phenyl] trifluoromethanesulfonate
PubChem CID18402509
Molecular FormulaC12H13F3O4S
Molecular Weight310.29 g/mol
Exact Mass310.05
IUPAC Name[4-(oxan-4-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C2CCOCC2)cc1)C(F)(F)F
InChIInChI=1S/C12H13F3O4S/c13-12(14,15)20(16,17)19-11-3-1-9(2-4-11)10-5-7-18-8-6-10/h1-4,10H,5-8H2
InChIKeyTYLQGUFVJUJSNG-UHFFFAOYSA-N
XLogP2.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 52.81
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 [4-(oxan-4-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(oxan-4-yl)phenyl] trifluoromethanesulfonate (CID 18402509) is [4-(oxan-4-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(oxan-4-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(oxan-4-yl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(C2CCOCC2)cc1)C(F)(F)F.
What is the InChIKey of [4-(oxan-4-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is TYLQGUFVJUJSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4S/c13-12(14,15)20(16,17)19-11-3-1-9(2-4-11)10-5-7-18-8-6-10/h1-4,10H,5-8H2.
What are the key properties of [4-(oxan-4-yl)phenyl] trifluoromethanesulfonate?
[4-(oxan-4-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 310.29 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxan-4-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 18402509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).