[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate

C16H14F3O2S+ — CID 140816225

IUPAC[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc([S+]2CCCC2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C16H14F3O2S/c17-16(18,19)15(20)21-13-7-8-14(22-9-3-4-10-22)12-6-2-1-5-11(12)13/h1-2,5-8H,3-4,9-10H2/q+1
InChIKeyIMJVFLKTOUWJMT-UHFFFAOYSA-N
MW327.35 g/mol
LogP4.08
Rot. Bonds2

About [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate

[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate (PubChem CID 140816225) has the molecular formula C16H14F3O2S+ and a molecular weight of 327.35 g/mol. Its IUPAC name is [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate
PubChem CID140816225
Molecular FormulaC16H14F3O2S+
Molecular Weight327.35 g/mol
Exact Mass327.07
IUPAC Name[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc([S+]2CCCC2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C16H14F3O2S/c17-16(18,19)15(20)21-13-7-8-14(22-9-3-4-10-22)12-6-2-1-5-11(12)13/h1-2,5-8H,3-4,9-10H2/q+1
InChIKeyIMJVFLKTOUWJMT-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(trifluoromethyl)-1H-benzo[f]thieno[2,3-c]chromen-4(2H)-one
CID 2918326
4-(difluoromethylsulfonyl)-7-(3,5-difluorophenoxy)-1H-indene
CID 117942501
Thiophenium, 1-(4-butoxy-1-naphthalenyl)tetrahydro-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1)
CID 21863809
4,4'-Thiobis(2-tert-butyl-1-hydroxy-5-methylphenyl), bistrifluoroacetate
CID 91745989
[4-Methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl] acetate
CID 25269655
[1-Thiophen-2-yl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate
CID 25269656
[1-Methyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate
CID 25269994
[1-Phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate
CID 25270329
[2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-(trifluoromethyl)phenyl] acetate
CID 135065657
[6-(Difluoromethylsulfanyl)naphthalen-2-yl] 2-methylpropanoate
CID 20335178
1-(4-Ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 21863680
1-(4-Methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 21863684

Frequently Asked Questions

What is the IUPAC name of [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate (CID 140816225) is [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate is O=C(Oc1ccc([S+]2CCCC2)c2ccccc12)C(F)(F)F.
What is the InChIKey of [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is IMJVFLKTOUWJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3O2S/c17-16(18,19)15(20)21-13-7-8-14(22-9-3-4-10-22)12-6-2-1-5-11(12)13/h1-2,5-8H,3-4,9-10H2/q+1.
What are the key properties of [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate?
[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 327.35 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140816225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).