4-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium

C11H12F3OS+ — CID 176592166

IUPAC4-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium
SMILESFC(F)(F)c1ccc([S+]2CCOCC2)cc1
InChIInChI=1S/C11H12F3OS/c12-11(13,14)9-1-3-10(4-2-9)16-7-5-15-6-8-16/h1-4H,5-8H2/q+1
InChIKeyKGQOSCWJISPXDU-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.71
Rot. Bonds1

About 4-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium

4-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium (PubChem CID 176592166) has the molecular formula C11H12F3OS+ and a molecular weight of 249.28 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium
PubChem CID176592166
Molecular FormulaC11H12F3OS+
Molecular Weight249.28 g/mol
Exact Mass249.06
IUPAC Name4-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium
SMILESFC(F)(F)c1ccc([S+]2CCOCC2)cc1
InChIInChI=1S/C11H12F3OS/c12-11(13,14)9-1-3-10(4-2-9)16-7-5-15-6-8-16/h1-4H,5-8H2/q+1
InChIKeyKGQOSCWJISPXDU-UHFFFAOYSA-N
XLogP2.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 4-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium 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 4-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium?
The IUPAC name of 4-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium (CID 176592166) is 4-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium.
What is the SMILES notation for 4-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium?
The canonical SMILES for 4-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium is FC(F)(F)c1ccc([S+]2CCOCC2)cc1.
What is the InChIKey of 4-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium?
The InChIKey is KGQOSCWJISPXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3OS/c12-11(13,14)9-1-3-10(4-2-9)16-7-5-15-6-8-16/h1-4H,5-8H2/q+1.
What are the key properties of 4-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium?
4-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium has a molecular weight of 249.28 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium is sourced from PubChem (CID 176592166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).