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

C17H20F6O3S2 — CID 87943750

IUPAC[2-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
SMILESCCCCC1=Cc2ccc(CCC)cc2S1(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H20F6O3S2/c1-3-5-7-14-11-13-9-8-12(6-4-2)10-15(13)27(14,16(18,19)20)26-28(24,25)17(21,22)23/h8-11H,3-7H2,1-2H3
InChIKeyGGSDWCLMTXDOBZ-UHFFFAOYSA-N
MW450.47 g/mol
LogP6.65
Rot. Bonds7

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

[2-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate (PubChem CID 87943750) has the molecular formula C17H20F6O3S2 and a molecular weight of 450.47 g/mol. Its IUPAC name is [2-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
PubChem CID87943750
Molecular FormulaC17H20F6O3S2
Molecular Weight450.47 g/mol
Exact Mass450.08
IUPAC Name[2-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
SMILESCCCCC1=Cc2ccc(CCC)cc2S1(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H20F6O3S2/c1-3-5-7-14-11-13-9-8-12(6-4-2)10-15(13)27(14,16(18,19)20)26-28(24,25)17(21,22)23/h8-11H,3-7H2,1-2H3
InChIKeyGGSDWCLMTXDOBZ-UHFFFAOYSA-N
XLogP6.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.47
LogP ≤ 56.65
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-phenyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943352
[2-hexyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943197
[2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87944260
[5-propan-2-yl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943798
[2-ethyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943122
[2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] methanesulfonate
CID 87944227
[2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate
CID 87943610
[2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] perchlorate
CID 87943462
[2-cyclobutyl-6-methyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140581941
2-tert-butyl-1-chloro-6-propyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581925
(2-methyl-4-pentylphenyl) trifluoromethanesulfonate
CID 91185525
1-chloro-2-cyclopropyl-6-propyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581910

Frequently Asked Questions

What is the IUPAC name of [2-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [2-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate (CID 87943750) is [2-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate is CCCCC1=Cc2ccc(CCC)cc2S1(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The InChIKey is GGSDWCLMTXDOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F6O3S2/c1-3-5-7-14-11-13-9-8-12(6-4-2)10-15(13)27(14,16(18,19)20)26-28(24,25)17(21,22)23/h8-11H,3-7H2,1-2H3.
What are the key properties of [2-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
[2-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate has a molecular weight of 450.47 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87943750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).