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

C20H23F6O3S+ — CID 140915986

IUPACdiethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium
SMILESCC[S+](CC)c1ccc(OCC(OCOC)(C(F)(F)F)C(F)(F)F)c2ccccc12
InChIInChI=1S/C20H23F6O3S/c1-4-30(5-2)17-11-10-16(14-8-6-7-9-15(14)17)28-12-18(19(21,22)23,20(24,25)26)29-13-27-3/h6-11H,4-5,12-13H2,1-3H3/q+1
InChIKeyPCBDCMJFTPJSPA-UHFFFAOYSA-N
MW457.46 g/mol
LogP5.72
Rot. Bonds9

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

diethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium (PubChem CID 140915986) has the molecular formula C20H23F6O3S+ and a molecular weight of 457.46 g/mol. Its IUPAC name is diethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium.

Molecular Properties

Compound Namediethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium
PubChem CID140915986
Molecular FormulaC20H23F6O3S+
Molecular Weight457.46 g/mol
Exact Mass457.13
IUPAC Namediethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium
SMILESCC[S+](CC)c1ccc(OCC(OCOC)(C(F)(F)F)C(F)(F)F)c2ccccc12
InChIInChI=1S/C20H23F6O3S/c1-4-30(5-2)17-11-10-16(14-8-6-7-9-15(14)17)28-12-18(19(21,22)23,20(24,25)26)29-13-27-3/h6-11H,4-5,12-13H2,1-3H3/q+1
InChIKeyPCBDCMJFTPJSPA-UHFFFAOYSA-N
XLogP5.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 55.72
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
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
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-[7-(Ethoxymethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350220
1-[7-(Methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350267
1-[6-(Methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350296
1-(4-Ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 21863680

Frequently Asked Questions

What is the IUPAC name of diethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium?
The IUPAC name of diethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium (CID 140915986) is diethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium.
What is the SMILES notation for diethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium?
The canonical SMILES for diethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium is CC[S+](CC)c1ccc(OCC(OCOC)(C(F)(F)F)C(F)(F)F)c2ccccc12.
What is the InChIKey of diethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium?
The InChIKey is PCBDCMJFTPJSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F6O3S/c1-4-30(5-2)17-11-10-16(14-8-6-7-9-15(14)17)28-12-18(19(21,22)23,20(24,25)26)29-13-27-3/h6-11H,4-5,12-13H2,1-3H3/q+1.
What are the key properties of diethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium?
diethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium has a molecular weight of 457.46 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]sulfanium is sourced from PubChem (CID 140915986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).