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

C16H18F6O3S2 — CID 87943197

IUPAC[2-hexyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
SMILESCCCCCCC1=Cc2ccccc2S1(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H18F6O3S2/c1-2-3-4-5-9-13-11-12-8-6-7-10-14(12)26(13,15(17,18)19)25-27(23,24)16(20,21)22/h6-8,10-11H,2-5,9H2,1H3
InChIKeyFRZUTLVQZTVBHL-UHFFFAOYSA-N
MW436.44 g/mol
LogP6.48
Rot. Bonds7

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

[2-hexyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate (PubChem CID 87943197) has the molecular formula C16H18F6O3S2 and a molecular weight of 436.44 g/mol. Its IUPAC name is [2-hexyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-hexyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
PubChem CID87943197
Molecular FormulaC16H18F6O3S2
Molecular Weight436.44 g/mol
Exact Mass436.06
IUPAC Name[2-hexyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
SMILESCCCCCCC1=Cc2ccccc2S1(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H18F6O3S2/c1-2-3-4-5-9-13-11-12-8-6-7-10-14(12)26(13,15(17,18)19)25-27(23,24)16(20,21)22/h6-8,10-11H,2-5,9H2,1H3
InChIKeyFRZUTLVQZTVBHL-UHFFFAOYSA-N
XLogP6.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.44
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[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-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943750
[5-fluoro-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943449
[2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] perchlorate
CID 87943462
[5-propan-2-yl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943798
1-bromo-2-heptyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581948
1-chloro-2-hexyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581755
[2-phenyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943352
1-bromo-2-butyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581759
[2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate
CID 87943581
[2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 140581905

Frequently Asked Questions

What is the IUPAC name of [2-hexyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [2-hexyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate (CID 87943197) is [2-hexyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-hexyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-hexyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate is CCCCCCC1=Cc2ccccc2S1(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-hexyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The InChIKey is FRZUTLVQZTVBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6O3S2/c1-2-3-4-5-9-13-11-12-8-6-7-10-14(12)26(13,15(17,18)19)25-27(23,24)16(20,21)22/h6-8,10-11H,2-5,9H2,1H3.
What are the key properties of [2-hexyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
[2-hexyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate has a molecular weight of 436.44 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hexyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87943197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).