oxan-4-yl trifluoromethanesulfonate

C6H9F3O4S — CID 22736208

IUPACoxan-4-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCOCC1)C(F)(F)F
InChIInChI=1S/C6H9F3O4S/c7-6(8,9)14(10,11)13-5-1-3-12-4-2-5/h5H,1-4H2
InChIKeyRHTYPJAOPJSRAJ-UHFFFAOYSA-N
MW234.19 g/mol
LogP1.03
Rot. Bonds2

About oxan-4-yl trifluoromethanesulfonate

oxan-4-yl trifluoromethanesulfonate (PubChem CID 22736208) has the molecular formula C6H9F3O4S and a molecular weight of 234.19 g/mol. Its IUPAC name is oxan-4-yl trifluoromethanesulfonate.

Molecular Properties

Compound Nameoxan-4-yl trifluoromethanesulfonate
PubChem CID22736208
Molecular FormulaC6H9F3O4S
Molecular Weight234.19 g/mol
Exact Mass234.02
IUPAC Nameoxan-4-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCOCC1)C(F)(F)F
InChIInChI=1S/C6H9F3O4S/c7-6(8,9)14(10,11)13-5-1-3-12-4-2-5/h5H,1-4H2
InChIKeyRHTYPJAOPJSRAJ-UHFFFAOYSA-N
XLogP1.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 51.03
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'}

Analyze oxan-4-yl trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl trifluoromethanesulfonate?
The IUPAC name of oxan-4-yl trifluoromethanesulfonate (CID 22736208) is oxan-4-yl trifluoromethanesulfonate.
What is the SMILES notation for oxan-4-yl trifluoromethanesulfonate?
The canonical SMILES for oxan-4-yl trifluoromethanesulfonate is O=S(=O)(OC1CCOCC1)C(F)(F)F.
What is the InChIKey of oxan-4-yl trifluoromethanesulfonate?
The InChIKey is RHTYPJAOPJSRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O4S/c7-6(8,9)14(10,11)13-5-1-3-12-4-2-5/h5H,1-4H2.
What are the key properties of oxan-4-yl trifluoromethanesulfonate?
oxan-4-yl trifluoromethanesulfonate has a molecular weight of 234.19 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl trifluoromethanesulfonate is sourced from PubChem (CID 22736208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).