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

C17H16F3O2S+ — CID 140816165

IUPAC[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc([S+]2CCCCC2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C17H16F3O2S/c18-17(19,20)16(21)22-14-8-9-15(23-10-4-1-5-11-23)13-7-3-2-6-12(13)14/h2-3,6-9H,1,4-5,10-11H2/q+1
InChIKeyUMESCVISTKTMQH-UHFFFAOYSA-N
MW341.37 g/mol
LogP4.47
Rot. Bonds2

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

[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate (PubChem CID 140816165) has the molecular formula C17H16F3O2S+ and a molecular weight of 341.37 g/mol. Its IUPAC name is [4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate
PubChem CID140816165
Molecular FormulaC17H16F3O2S+
Molecular Weight341.37 g/mol
Exact Mass341.08
IUPAC Name[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc([S+]2CCCCC2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C17H16F3O2S/c18-17(19,20)16(21)22-14-8-9-15(23-10-4-1-5-11-23)13-7-3-2-6-12(13)14/h2-3,6-9H,1,4-5,10-11H2/q+1
InChIKeyUMESCVISTKTMQH-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.47
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

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
4-Methyl-7-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]chromen-2-one
CID 57379470
4,4'-Thiobis(2-tert-butyl-1-hydroxy-5-methylphenyl), bistrifluoroacetate
CID 91745989
[2-[2-[(S)-(4-methylphenyl)sulfinyl]-6-(trifluoromethyl)phenyl]phenyl] acetate
CID 134950904
[2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-(trifluoromethyl)phenyl] acetate
CID 135065657
7-Methyl-6-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]chromen-2-one
CID 2515030
[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
[6-(Difluoromethylsulfanyl)naphthalen-2-yl] 2-methylpropanoate
CID 20335178
methyl 2-[[7-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
CID 20827068
{7-[2-(4-Trifluoromethyl-benzyloxy)-benzylsulfanyl]-indan-4-yloxy}-acetic Acid Methyl Ester
CID 20827069

Frequently Asked Questions

What is the IUPAC name of [4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate (CID 140816165) is [4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate is O=C(Oc1ccc([S+]2CCCCC2)c2ccccc12)C(F)(F)F.
What is the InChIKey of [4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is UMESCVISTKTMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3O2S/c18-17(19,20)16(21)22-14-8-9-15(23-10-4-1-5-11-23)13-7-3-2-6-12(13)14/h2-3,6-9H,1,4-5,10-11H2/q+1.
What are the key properties of [4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate?
[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 341.37 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140816165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).