1-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]naphthalen-1-yl]thiolan-1-ium

C23H22F3O2S+ — CID 58527727

IUPAC1-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]naphthalen-1-yl]thiolan-1-ium
SMILESFC(F)(F)c1ccc(OCCOc2ccc([S+]3CCCC3)c3ccccc23)cc1
InChIInChI=1S/C23H22F3O2S/c24-23(25,26)17-7-9-18(10-8-17)27-13-14-28-21-11-12-22(29-15-3-4-16-29)20-6-2-1-5-19(20)21/h1-2,5-12H,3-4,13-16H2/q+1
InChIKeyPQYIBIOZERZELW-UHFFFAOYSA-N
MW419.49 g/mol
LogP6.09
Rot. Bonds6

About 1-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]naphthalen-1-yl]thiolan-1-ium

1-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]naphthalen-1-yl]thiolan-1-ium (PubChem CID 58527727) has the molecular formula C23H22F3O2S+ and a molecular weight of 419.49 g/mol. Its IUPAC name is 1-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]naphthalen-1-yl]thiolan-1-ium.

Molecular Properties

Compound Name1-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]naphthalen-1-yl]thiolan-1-ium
PubChem CID58527727
Molecular FormulaC23H22F3O2S+
Molecular Weight419.49 g/mol
Exact Mass419.13
IUPAC Name1-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]naphthalen-1-yl]thiolan-1-ium
SMILESFC(F)(F)c1ccc(OCCOc2ccc([S+]3CCCC3)c3ccccc23)cc1
InChIInChI=1S/C23H22F3O2S/c24-23(25,26)17-7-9-18(10-8-17)27-13-14-28-21-11-12-22(29-15-3-4-16-29)20-6-2-1-5-19(20)21/h1-2,5-12H,3-4,13-16H2/q+1
InChIKeyPQYIBIOZERZELW-UHFFFAOYSA-N
XLogP6.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

{7-[4-(4-Trifluoromethyl-benzyloxy)-benzylsulfanyl]-indan-4-yloxy}-acetic acid
CID 22280001
{7-[4-(4-Fluoro-2-trifluoromethyl-benzyloxy)-benzylsulfanyl]-indan-4-yloxy}-acetic acid
CID 22280047
1-Methoxy-4-(4-methoxyphenyl)sulfanyl-naphthalene
CID 16226418
Thiophenium, 1-(4-butoxy-1-naphthalenyl)tetrahydro-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1)
CID 21863809
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(naphthalen-2-yl)sulfane
CID 162623309
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(naphthalen-2-yl)sulfane
CID 162623335
1,1,2,2,3,3,4,4-Octafluoro-5-methoxy-8-methylsulfanylnaphthalene
CID 168341490
10-Methylsulfinyl-1-(2,2,2-trifluoroethoxy)phenanthrene
CID 177588038
[4-[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]-diphenylsulfanium
CID 4112114
2-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylnaphthalen-1-yl]oxyacetic Acid
CID 10163853
1-(6-Ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350149
1-(7-Phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350163

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]naphthalen-1-yl]thiolan-1-ium?
The IUPAC name of 1-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]naphthalen-1-yl]thiolan-1-ium (CID 58527727) is 1-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]naphthalen-1-yl]thiolan-1-ium.
What is the SMILES notation for 1-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]naphthalen-1-yl]thiolan-1-ium?
The canonical SMILES for 1-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]naphthalen-1-yl]thiolan-1-ium is FC(F)(F)c1ccc(OCCOc2ccc([S+]3CCCC3)c3ccccc23)cc1.
What is the InChIKey of 1-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]naphthalen-1-yl]thiolan-1-ium?
The InChIKey is PQYIBIOZERZELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3O2S/c24-23(25,26)17-7-9-18(10-8-17)27-13-14-28-21-11-12-22(29-15-3-4-16-29)20-6-2-1-5-19(20)21/h1-2,5-12H,3-4,13-16H2/q+1.
What are the key properties of 1-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]naphthalen-1-yl]thiolan-1-ium?
1-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]naphthalen-1-yl]thiolan-1-ium has a molecular weight of 419.49 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]naphthalen-1-yl]thiolan-1-ium is sourced from PubChem (CID 58527727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).