4-[3-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium

C11H12F3OS+ — CID 164836018

IUPAC4-[3-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium
SMILESFC(F)(F)c1cccc([S+]2CCOCC2)c1
InChIInChI=1S/C11H12F3OS/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8H,4-7H2/q+1
InChIKeyMUYMVDDNVUPFQP-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.71
Rot. Bonds1

About 4-[3-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium

4-[3-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium (PubChem CID 164836018) has the molecular formula C11H12F3OS+ and a molecular weight of 249.28 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium
PubChem CID164836018
Molecular FormulaC11H12F3OS+
Molecular Weight249.28 g/mol
Exact Mass249.06
IUPAC Name4-[3-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium
SMILESFC(F)(F)c1cccc([S+]2CCOCC2)c1
InChIInChI=1S/C11H12F3OS/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8H,4-7H2/q+1
InChIKeyMUYMVDDNVUPFQP-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium?
The IUPAC name of 4-[3-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium (CID 164836018) is 4-[3-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium.
What is the SMILES notation for 4-[3-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium?
The canonical SMILES for 4-[3-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium is FC(F)(F)c1cccc([S+]2CCOCC2)c1.
What is the InChIKey of 4-[3-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium?
The InChIKey is MUYMVDDNVUPFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3OS/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8H,4-7H2/q+1.
What are the key properties of 4-[3-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium?
4-[3-(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-[3-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium is sourced from PubChem (CID 164836018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).