[2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate

C15H14F6O3S2 — CID 140582037

IUPAC[2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OS1(C(F)(F)F)C(C2CCCC2)=Cc2ccccc21)C(F)(F)F
InChIInChI=1S/C15H14F6O3S2/c16-14(17,18)25(24-26(22,23)15(19,20)21)12-8-4-3-7-11(12)9-13(25)10-5-1-2-6-10/h3-4,7-10H,1-2,5-6H2
InChIKeyLWCFWECMOBLMCJ-UHFFFAOYSA-N
MW420.40 g/mol
LogP5.70
Rot. Bonds3

About [2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate

[2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate (PubChem CID 140582037) has the molecular formula C15H14F6O3S2 and a molecular weight of 420.40 g/mol. Its IUPAC name is [2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
PubChem CID140582037
Molecular FormulaC15H14F6O3S2
Molecular Weight420.40 g/mol
Exact Mass420.03
IUPAC Name[2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OS1(C(F)(F)F)C(C2CCCC2)=Cc2ccccc21)C(F)(F)F
InChIInChI=1S/C15H14F6O3S2/c16-14(17,18)25(24-26(22,23)15(19,20)21)12-8-4-3-7-11(12)9-13(25)10-5-1-2-6-10/h3-4,7-10H,1-2,5-6H2
InChIKeyLWCFWECMOBLMCJ-UHFFFAOYSA-N
XLogP5.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.40
LogP ≤ 55.70
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

[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-cyclohexyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140581667
[2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140581905
1-bromo-2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581892
[2-hexyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943197
[2-phenyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943352
[5-fluoro-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943449
[2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87944260
(2-methoxy-1-naphthalen-1-ylthiolan-1-yl) trifluoromethanesulfonate
CID 57292018
[2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate
CID 87943581
[5-propan-2-yl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943798

Frequently Asked Questions

What is the IUPAC name of [2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate (CID 140582037) is [2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate is O=S(=O)(OS1(C(F)(F)F)C(C2CCCC2)=Cc2ccccc21)C(F)(F)F.
What is the InChIKey of [2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The InChIKey is LWCFWECMOBLMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6O3S2/c16-14(17,18)25(24-26(22,23)15(19,20)21)12-8-4-3-7-11(12)9-13(25)10-5-1-2-6-10/h3-4,7-10H,1-2,5-6H2.
What are the key properties of [2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
[2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate has a molecular weight of 420.40 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 140582037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).