[2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate

C16H18F6O3S2 — CID 87944260

IUPAC[2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
SMILESCCc1ccc2c(c1)S(OS(=O)(=O)C(F)(F)F)(C(F)(F)F)C(C(C)(C)C)=C2
InChIInChI=1S/C16H18F6O3S2/c1-5-10-6-7-11-9-13(14(2,3)4)26(12(11)8-10,15(17,18)19)25-27(23,24)16(20,21)22/h6-9H,5H2,1-4H3
InChIKeyDNDDKDJENKRVGO-UHFFFAOYSA-N
MW436.44 g/mol
LogP6.11
Rot. Bonds3

About [2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate

[2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate (PubChem CID 87944260) has the molecular formula C16H18F6O3S2 and a molecular weight of 436.44 g/mol. Its IUPAC name is [2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
PubChem CID87944260
Molecular FormulaC16H18F6O3S2
Molecular Weight436.44 g/mol
Exact Mass436.06
IUPAC Name[2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
SMILESCCc1ccc2c(c1)S(OS(=O)(=O)C(F)(F)F)(C(F)(F)F)C(C(C)(C)C)=C2
InChIInChI=1S/C16H18F6O3S2/c1-5-10-6-7-11-9-13(14(2,3)4)26(12(11)8-10,15(17,18)19)25-27(23,24)16(20,21)22/h6-9H,5H2,1-4H3
InChIKeyDNDDKDJENKRVGO-UHFFFAOYSA-N
XLogP6.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.44
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-cyclohexyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140581667
[2-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943750
[2-phenyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943352
[2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943122
[2-cyclobutyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140581941
[5-fluoro-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943449
2-tert-butyl-1-chloro-6-propyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581925
[2-hexyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943197
[6-chloro-2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140581754
[5-propan-2-yl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943798
[2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140581905
[2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140582037

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate (CID 87944260) is [2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate is CCc1ccc2c(c1)S(OS(=O)(=O)C(F)(F)F)(C(F)(F)F)C(C(C)(C)C)=C2.
What is the InChIKey of [2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The InChIKey is DNDDKDJENKRVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6O3S2/c1-5-10-6-7-11-9-13(14(2,3)4)26(12(11)8-10,15(17,18)19)25-27(23,24)16(20,21)22/h6-9H,5H2,1-4H3.
What are the key properties of [2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
[2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate has a molecular weight of 436.44 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87944260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).