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

C21H23F6O3S+ — CID 140915959

IUPAC1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium
SMILESCOCOC(COc1ccc([S+]2CCCCC2)c2ccccc12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H23F6O3S/c1-28-14-30-19(20(22,23)24,21(25,26)27)13-29-17-9-10-18(31-11-5-2-6-12-31)16-8-4-3-7-15(16)17/h3-4,7-10H,2,5-6,11-14H2,1H3/q+1
InChIKeyJFIPIDNZUQWJKT-UHFFFAOYSA-N
MW469.47 g/mol
LogP5.86
Rot. Bonds7

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

1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium (PubChem CID 140915959) has the molecular formula C21H23F6O3S+ and a molecular weight of 469.47 g/mol. Its IUPAC name is 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium.

Molecular Properties

Compound Name1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium
PubChem CID140915959
Molecular FormulaC21H23F6O3S+
Molecular Weight469.47 g/mol
Exact Mass469.13
IUPAC Name1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium
SMILESCOCOC(COc1ccc([S+]2CCCCC2)c2ccccc12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H23F6O3S/c1-28-14-30-19(20(22,23)24,21(25,26)27)13-29-17-9-10-18(31-11-5-2-6-12-31)16-8-4-3-7-15(16)17/h3-4,7-10H,2,5-6,11-14H2,1H3/q+1
InChIKeyJFIPIDNZUQWJKT-UHFFFAOYSA-N
XLogP5.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.47
LogP ≤ 55.86
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
(2S,3R,4S,5R)-2-(5-propylsulfanylnaphthalen-1-yl)oxyoxane-3,4,5-triol
CID 44434408
(2S,3R,4S,5R)-2-(8-propylsulfanylnaphthalen-1-yl)oxyoxane-3,4,5-triol
CID 44434409
2-[8-(Thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate
CID 18350120
1-[6-(1-Methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350201
2-[5-(Thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate
CID 18350234
1-(4-Ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 21863680
1-(4-Ethoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 21863794
1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 21863804
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxane
CID 21954504
Methyl [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] carbonate;trifluoromethanesulfonate
CID 21954506

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium?
The IUPAC name of 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium (CID 140915959) is 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium.
What is the SMILES notation for 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium?
The canonical SMILES for 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium is COCOC(COc1ccc([S+]2CCCCC2)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]thian-1-ium?
The InChIKey is JFIPIDNZUQWJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F6O3S/c1-28-14-30-19(20(22,23)24,21(25,26)27)13-29-17-9-10-18(31-11-5-2-6-12-31)16-8-4-3-7-15(16)17/h3-4,7-10H,2,5-6,11-14H2,1H3/q+1.
What are the key properties of 1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium?
1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thian-1-ium has a molecular weight of 469.47 g/mol, XLogP of 5.86, 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]thian-1-ium is sourced from PubChem (CID 140915959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).