4-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]-1,4-oxathian-4-ium

C20H21F6O4S+ — CID 140916021

IUPAC4-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]-1,4-oxathian-4-ium
SMILESCOCOC(COc1ccc([S+]2CCOCC2)c2ccccc12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H21F6O4S/c1-27-13-30-18(19(21,22)23,20(24,25)26)12-29-16-6-7-17(31-10-8-28-9-11-31)15-5-3-2-4-14(15)16/h2-7H,8-13H2,1H3/q+1
InChIKeyAEGVPIMMPXPZKG-UHFFFAOYSA-N
MW471.44 g/mol
LogP4.71
Rot. Bonds7

About 4-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]-1,4-oxathian-4-ium

4-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]-1,4-oxathian-4-ium (PubChem CID 140916021) has the molecular formula C20H21F6O4S+ and a molecular weight of 471.44 g/mol. Its IUPAC name is 4-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]-1,4-oxathian-4-ium.

Molecular Properties

Compound Name4-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]-1,4-oxathian-4-ium
PubChem CID140916021
Molecular FormulaC20H21F6O4S+
Molecular Weight471.44 g/mol
Exact Mass471.11
IUPAC Name4-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]-1,4-oxathian-4-ium
SMILESCOCOC(COc1ccc([S+]2CCOCC2)c2ccccc12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H21F6O4S/c1-27-13-30-18(19(21,22)23,20(24,25)26)12-29-16-6-7-17(31-10-8-28-9-11-31)15-5-3-2-4-14(15)16/h2-7H,8-13H2,1H3/q+1
InChIKeyAEGVPIMMPXPZKG-UHFFFAOYSA-N
XLogP4.71
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]-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-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]-1,4-oxathian-4-ium?
The IUPAC name of 4-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]-1,4-oxathian-4-ium (CID 140916021) is 4-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]-1,4-oxathian-4-ium.
What is the SMILES notation for 4-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]-1,4-oxathian-4-ium?
The canonical SMILES for 4-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]-1,4-oxathian-4-ium is COCOC(COc1ccc([S+]2CCOCC2)c2ccccc12)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]-1,4-oxathian-4-ium?
The InChIKey is AEGVPIMMPXPZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6O4S/c1-27-13-30-18(19(21,22)23,20(24,25)26)12-29-16-6-7-17(31-10-8-28-9-11-31)15-5-3-2-4-14(15)16/h2-7H,8-13H2,1H3/q+1.
What are the key properties of 4-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]-1,4-oxathian-4-ium?
4-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]-1,4-oxathian-4-ium has a molecular weight of 471.44 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]-1,4-oxathian-4-ium is sourced from PubChem (CID 140916021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).