2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate

C12H10F6O3S2 — CID 87943215

IUPAC2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
SMILESCCc1cc2ccccc2[s+]1C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H10F3S.CHF3O3S/c1-2-9-7-8-5-3-4-6-10(8)15(9)11(12,13)14;2-1(3,4)8(5,6)7/h3-7H,2H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyIQEWRTFSUFKOSY-UHFFFAOYSA-M
MW380.33 g/mol
LogP4.68
Rot. Bonds1

About 2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate

2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate (PubChem CID 87943215) has the molecular formula C12H10F6O3S2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
PubChem CID87943215
Molecular FormulaC12H10F6O3S2
Molecular Weight380.33 g/mol
Exact Mass380.00
IUPAC Name2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
SMILESCCc1cc2ccccc2[s+]1C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H10F3S.CHF3O3S/c1-2-9-7-8-5-3-4-6-10(8)15(9)11(12,13)14;2-1(3,4)8(5,6)7/h3-7H,2H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyIQEWRTFSUFKOSY-UHFFFAOYSA-M
XLogP4.68
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 54.68
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87943176
2-(2-methylpropyl)-1-(trifluoromethyl)-1-benzothiophen-1-ium acetate
CID 87943483
2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium cyanide
CID 87942939
2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride
CID 172784317
2-heptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride
CID 87943830
2-cyclohexyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87943305
2-butyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87943159
6-tert-butyl-2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium
CID 87942704
2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrogen sulfate
CID 160664910
ethanol;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonate
CID 44717641
2-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate
CID 50916880
diphenyl-(2,4,6-triethylphenyl)sulfanium;trifluoromethanesulfonate
CID 159573066

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The IUPAC name of 2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate (CID 87943215) is 2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate is CCc1cc2ccccc2[s+]1C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
The InChIKey is IQEWRTFSUFKOSY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10F3S.CHF3O3S/c1-2-9-7-8-5-3-4-6-10(8)15(9)11(12,13)14;2-1(3,4)8(5,6)7/h3-7H,2H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate?
2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate has a molecular weight of 380.33 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 87943215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).