2,2,2-trifluoroethyl 2-dibenzothiophen-5-ium-5-ylbenzoate

C21H14F3O2S+ — CID 164747124

IUPAC2,2,2-trifluoroethyl 2-dibenzothiophen-5-ium-5-ylbenzoate
SMILESO=C(OCC(F)(F)F)c1ccccc1-[s+]1c2ccccc2c2ccccc21
InChIInChI=1S/C21H14F3O2S/c22-21(23,24)13-26-20(25)16-9-3-6-12-19(16)27-17-10-4-1-7-14(17)15-8-2-5-11-18(15)27/h1-12H,13H2/q+1
InChIKeyMJZYOVLOYHLVLV-UHFFFAOYSA-N
MW387.40 g/mol
LogP6.45
Rot. Bonds3

About 2,2,2-trifluoroethyl 2-dibenzothiophen-5-ium-5-ylbenzoate

2,2,2-trifluoroethyl 2-dibenzothiophen-5-ium-5-ylbenzoate (PubChem CID 164747124) has the molecular formula C21H14F3O2S+ and a molecular weight of 387.40 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-dibenzothiophen-5-ium-5-ylbenzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-dibenzothiophen-5-ium-5-ylbenzoate
PubChem CID164747124
Molecular FormulaC21H14F3O2S+
Molecular Weight387.40 g/mol
Exact Mass387.07
IUPAC Name2,2,2-trifluoroethyl 2-dibenzothiophen-5-ium-5-ylbenzoate
SMILESO=C(OCC(F)(F)F)c1ccccc1-[s+]1c2ccccc2c2ccccc21
InChIInChI=1S/C21H14F3O2S/c22-21(23,24)13-26-20(25)16-9-3-6-12-19(16)27-17-10-4-1-7-14(17)15-8-2-5-11-18(15)27/h1-12H,13H2/q+1
InChIKeyMJZYOVLOYHLVLV-UHFFFAOYSA-N
XLogP6.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.40
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-{4-[2-(4-Trifluoromethyl-phenyl)-acetoxymethyl]-phenylsulfanylmethyl}-benzoic acid
CID 58119470
3-Phenyl-3-phenylsulfanyl-2-benzofuran-1-one
CID 231746
Methyl 2-{[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]thio}benzoate
CID 2826069
Benzoic acid, 2-[3,5-di(trifluoromethyl)benzoylthio]-, methyl ester
CID 617818
2-(1-Benzothiophen-3-yl)ethyl 4-(trifluoromethyl)benzoate
CID 2732505
3-(4-Fluorophenyl)benzothieno[2,3-c]pyran-1-one
CID 42632134
Ethyl Benzo(b)thiophene-2-carboxylate
CID 10889055
Methyl 5-[4-(2-fluorophenyl)phenyl]-4-methylthiophene-2-carboxylate
CID 2741197
3-Phenyl-[1]benzothiolo[2,3-c]pyran-1-one
CID 42632131
3-(2-Fluorophenyl)benzothieno[2,3-c]pyran-1-one
CID 42632133
Ethyl 3-[4-fluoro-2-[3-(trifluoromethyl)benzyl]-1-benzothiophen-7-yl]benzoate
CID 67184725
Methyl 3-trifluoromethylbenzo[b]thiophene-2-carboxylate
CID 85877711

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-dibenzothiophen-5-ium-5-ylbenzoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-dibenzothiophen-5-ium-5-ylbenzoate (CID 164747124) is 2,2,2-trifluoroethyl 2-dibenzothiophen-5-ium-5-ylbenzoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-dibenzothiophen-5-ium-5-ylbenzoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-dibenzothiophen-5-ium-5-ylbenzoate is O=C(OCC(F)(F)F)c1ccccc1-[s+]1c2ccccc2c2ccccc21.
What is the InChIKey of 2,2,2-trifluoroethyl 2-dibenzothiophen-5-ium-5-ylbenzoate?
The InChIKey is MJZYOVLOYHLVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3O2S/c22-21(23,24)13-26-20(25)16-9-3-6-12-19(16)27-17-10-4-1-7-14(17)15-8-2-5-11-18(15)27/h1-12H,13H2/q+1.
What are the key properties of 2,2,2-trifluoroethyl 2-dibenzothiophen-5-ium-5-ylbenzoate?
2,2,2-trifluoroethyl 2-dibenzothiophen-5-ium-5-ylbenzoate has a molecular weight of 387.40 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-dibenzothiophen-5-ium-5-ylbenzoate is sourced from PubChem (CID 164747124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).