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

C18H20F6O3S2 — CID 140581667

IUPAC[2-cyclohexyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
SMILESCCc1ccc2c(c1)S(OS(=O)(=O)C(F)(F)F)(C(F)(F)F)C(C1CCCCC1)=C2
InChIInChI=1S/C18H20F6O3S2/c1-2-12-8-9-14-11-16(13-6-4-3-5-7-13)28(15(14)10-12,17(19,20)21)27-29(25,26)18(22,23)24/h8-11,13H,2-7H2,1H3
InChIKeyRNRBIBUPFOVATK-UHFFFAOYSA-N
MW462.48 g/mol
LogP6.65
Rot. Bonds4

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

[2-cyclohexyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate (PubChem CID 140581667) has the molecular formula C18H20F6O3S2 and a molecular weight of 462.48 g/mol. Its IUPAC name is [2-cyclohexyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-cyclohexyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
PubChem CID140581667
Molecular FormulaC18H20F6O3S2
Molecular Weight462.48 g/mol
Exact Mass462.08
IUPAC Name[2-cyclohexyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
SMILESCCc1ccc2c(c1)S(OS(=O)(=O)C(F)(F)F)(C(F)(F)F)C(C1CCCCC1)=C2
InChIInChI=1S/C18H20F6O3S2/c1-2-12-8-9-14-11-16(13-6-4-3-5-7-13)28(15(14)10-12,17(19,20)21)27-29(25,26)18(22,23)24/h8-11,13H,2-7H2,1H3
InChIKeyRNRBIBUPFOVATK-UHFFFAOYSA-N
XLogP6.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.48
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-cyclohexyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-chloro-2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140581754
[2-cyclobutyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140581941
[2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140582037
[2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87944260
[2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140581905
1-bromo-2-cyclopropyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581732
1-bromo-2-cyclohexyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581827
[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
1-bromo-2-cyclopentyl-6-propyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581663
1-bromo-2-cyclopropyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581680
1-chloro-2-cyclopropyl-6-propyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581910

Frequently Asked Questions

What is the IUPAC name of [2-cyclohexyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [2-cyclohexyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate (CID 140581667) is [2-cyclohexyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-cyclohexyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-cyclohexyl-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(C1CCCCC1)=C2.
What is the InChIKey of [2-cyclohexyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The InChIKey is RNRBIBUPFOVATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6O3S2/c1-2-12-8-9-14-11-16(13-6-4-3-5-7-13)28(15(14)10-12,17(19,20)21)27-29(25,26)18(22,23)24/h8-11,13H,2-7H2,1H3.
What are the key properties of [2-cyclohexyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
[2-cyclohexyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate has a molecular weight of 462.48 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclohexyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 140581667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).