4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;3,3,3-trifluoroprop-1-ene

C20H24F3O3S+ — CID 144582695

IUPAC4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;3,3,3-trifluoroprop-1-ene
SMILESC=CC(F)(F)F.COCCOc1ccc([S+]2CCOCC2)c2ccccc12
InChIInChI=1S/C17H21O3S.C3H3F3/c1-18-8-9-20-16-6-7-17(21-12-10-19-11-13-21)15-5-3-2-4-14(15)16;1-2-3(4,5)6/h2-7H,8-13H2,1H3;2H,1H2/q+1;
InChIKeyMTJGAXRPGPUUGL-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.61
Rot. Bonds5

About 4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;3,3,3-trifluoroprop-1-ene

4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;3,3,3-trifluoroprop-1-ene (PubChem CID 144582695) has the molecular formula C20H24F3O3S+ and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;3,3,3-trifluoroprop-1-ene.

Molecular Properties

Compound Name4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;3,3,3-trifluoroprop-1-ene
PubChem CID144582695
Molecular FormulaC20H24F3O3S+
Molecular Weight401.47 g/mol
Exact Mass401.14
IUPAC Name4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;3,3,3-trifluoroprop-1-ene
SMILESC=CC(F)(F)F.COCCOc1ccc([S+]2CCOCC2)c2ccccc12
InChIInChI=1S/C17H21O3S.C3H3F3/c1-18-8-9-20-16-6-7-17(21-12-10-19-11-13-21)15-5-3-2-4-14(15)16;1-2-3(4,5)6/h2-7H,8-13H2,1H3;2H,1H2/q+1;
InChIKeyMTJGAXRPGPUUGL-UHFFFAOYSA-N
XLogP4.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;3,3,3-trifluoroprop-1-ene?
The IUPAC name of 4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;3,3,3-trifluoroprop-1-ene (CID 144582695) is 4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;3,3,3-trifluoroprop-1-ene.
What is the SMILES notation for 4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;3,3,3-trifluoroprop-1-ene?
The canonical SMILES for 4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;3,3,3-trifluoroprop-1-ene is C=CC(F)(F)F.COCCOc1ccc([S+]2CCOCC2)c2ccccc12.
What is the InChIKey of 4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;3,3,3-trifluoroprop-1-ene?
The InChIKey is MTJGAXRPGPUUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21O3S.C3H3F3/c1-18-8-9-20-16-6-7-17(21-12-10-19-11-13-21)15-5-3-2-4-14(15)16;1-2-3(4,5)6/h2-7H,8-13H2,1H3;2H,1H2/q+1;.
What are the key properties of 4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;3,3,3-trifluoroprop-1-ene?
4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;3,3,3-trifluoroprop-1-ene has a molecular weight of 401.47 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;3,3,3-trifluoroprop-1-ene is sourced from PubChem (CID 144582695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).