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

C20H21F6O3S+ — CID 140916000

IUPAC1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thiolan-1-ium
SMILESCOCOC(COc1ccc([S+]2CCCC2)c2ccccc12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H21F6O3S/c1-27-13-29-18(19(21,22)23,20(24,25)26)12-28-16-8-9-17(30-10-4-5-11-30)15-7-3-2-6-14(15)16/h2-3,6-9H,4-5,10-13H2,1H3/q+1
InChIKeyVAERMZMNDACDNF-UHFFFAOYSA-N
MW455.44 g/mol
LogP5.47
Rot. Bonds7

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

1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thiolan-1-ium (PubChem CID 140916000) has the molecular formula C20H21F6O3S+ and a molecular weight of 455.44 g/mol. Its IUPAC name is 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thiolan-1-ium.

Molecular Properties

Compound Name1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thiolan-1-ium
PubChem CID140916000
Molecular FormulaC20H21F6O3S+
Molecular Weight455.44 g/mol
Exact Mass455.11
IUPAC Name1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thiolan-1-ium
SMILESCOCOC(COc1ccc([S+]2CCCC2)c2ccccc12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H21F6O3S/c1-27-13-29-18(19(21,22)23,20(24,25)26)12-28-16-8-9-17(30-10-4-5-11-30)15-7-3-2-6-14(15)16/h2-3,6-9H,4-5,10-13H2,1H3/q+1
InChIKeyVAERMZMNDACDNF-UHFFFAOYSA-N
XLogP5.47
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

Thiophenium, 1-(4-butoxy-1-naphthalenyl)tetrahydro-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1)
CID 21863809
(2S,3R,4S,5R)-2-(4-propylsulfanylnaphthalen-1-yl)oxyoxane-3,4,5-triol
CID 44434407
2-[8-(Thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate
CID 18350120
1-(6-Ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350149
1-[6-(Ethoxymethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350151
1-[6-(2-Methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350168
2-[5-(Thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxolane;trifluoromethanesulfonate
CID 18350177
1-(7-Ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350190
1-[6-(1-Methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350201
1-[7-(2-Methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350203
1-(6-Propoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350209
1-[7-(Ethoxymethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350220

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thiolan-1-ium?
The IUPAC name of 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thiolan-1-ium (CID 140916000) is 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thiolan-1-ium.
What is the SMILES notation for 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thiolan-1-ium?
The canonical SMILES for 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thiolan-1-ium is COCOC(COc1ccc([S+]2CCCC2)c2ccccc12)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thiolan-1-ium?
The InChIKey is VAERMZMNDACDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6O3S/c1-27-13-29-18(19(21,22)23,20(24,25)26)12-28-16-8-9-17(30-10-4-5-11-30)15-7-3-2-6-14(15)16/h2-3,6-9H,4-5,10-13H2,1H3/q+1.
What are the key properties of 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thiolan-1-ium?
1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thiolan-1-ium has a molecular weight of 455.44 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thiolan-1-ium is sourced from PubChem (CID 140916000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).