[2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate

C17H18F6O3S2 — CID 140581905

IUPAC[2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
SMILESCCc1cccc2c1C=C(C1CCCC1)S2(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H18F6O3S2/c1-2-11-8-5-9-14-13(11)10-15(12-6-3-4-7-12)27(14,16(18,19)20)26-28(24,25)17(21,22)23/h5,8-10,12H,2-4,6-7H2,1H3
InChIKeyRCBONRKGRNDLCU-UHFFFAOYSA-N
MW448.45 g/mol
LogP6.26
Rot. Bonds4

About [2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate

[2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate (PubChem CID 140581905) has the molecular formula C17H18F6O3S2 and a molecular weight of 448.45 g/mol. Its IUPAC name is [2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
PubChem CID140581905
Molecular FormulaC17H18F6O3S2
Molecular Weight448.45 g/mol
Exact Mass448.06
IUPAC Name[2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
SMILESCCc1cccc2c1C=C(C1CCCC1)S2(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H18F6O3S2/c1-2-11-8-5-9-14-13(11)10-15(12-6-3-4-7-12)27(14,16(18,19)20)26-28(24,25)17(21,22)23/h5,8-10,12H,2-4,6-7H2,1H3
InChIKeyRCBONRKGRNDLCU-UHFFFAOYSA-N
XLogP6.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.45
LogP ≤ 56.26
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-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140582037
[2-cyclohexyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140581667
[2-cyclobutyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140581941
[6-chloro-2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140581754
[2-hexyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943197
[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-phenyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943352
(2-methoxy-1-naphthalen-1-ylthiolan-1-yl) trifluoromethanesulfonate
CID 57292018
2-cyclohexyl-1-ethyl-3-iodobenzene
CID 175261690
[1-(3-naphthalen-1-yl-2-oxopropyl)thiolan-1-yl] trifluoromethanesulfonate
CID 57240939
(3-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate
CID 10712369

Frequently Asked Questions

What is the IUPAC name of [2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate (CID 140581905) is [2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate is CCc1cccc2c1C=C(C1CCCC1)S2(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The InChIKey is RCBONRKGRNDLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6O3S2/c1-2-11-8-5-9-14-13(11)10-15(12-6-3-4-7-12)27(14,16(18,19)20)26-28(24,25)17(21,22)23/h5,8-10,12H,2-4,6-7H2,1H3.
What are the key properties of [2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
[2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate has a molecular weight of 448.45 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 140581905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).