[5-fluoro-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate

C13H11F7O3S2 — CID 87943449

IUPAC[5-fluoro-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
SMILESCCCC1=Cc2cc(F)ccc2S1(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H11F7O3S2/c1-2-3-10-7-8-6-9(14)4-5-11(8)24(10,12(15,16)17)23-25(21,22)13(18,19)20/h4-7H,2-3H2,1H3
InChIKeyUAQOZNMHWXQRJZ-UHFFFAOYSA-N
MW412.35 g/mol
LogP5.44
Rot. Bonds4

About [5-fluoro-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate

[5-fluoro-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate (PubChem CID 87943449) has the molecular formula C13H11F7O3S2 and a molecular weight of 412.35 g/mol. Its IUPAC name is [5-fluoro-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-fluoro-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
PubChem CID87943449
Molecular FormulaC13H11F7O3S2
Molecular Weight412.35 g/mol
Exact Mass412.00
IUPAC Name[5-fluoro-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
SMILESCCCC1=Cc2cc(F)ccc2S1(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H11F7O3S2/c1-2-3-10-7-8-6-9(14)4-5-11(8)24(10,12(15,16)17)23-25(21,22)13(18,19)20/h4-7H,2-3H2,1H3
InChIKeyUAQOZNMHWXQRJZ-UHFFFAOYSA-N
XLogP5.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.35
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [5-fluoro-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate (CID 87943449) is [5-fluoro-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-fluoro-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-fluoro-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate is CCCC1=Cc2cc(F)ccc2S1(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [5-fluoro-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
The InChIKey is UAQOZNMHWXQRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F7O3S2/c1-2-3-10-7-8-6-9(14)4-5-11(8)24(10,12(15,16)17)23-25(21,22)13(18,19)20/h4-7H,2-3H2,1H3.
What are the key properties of [5-fluoro-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate?
[5-fluoro-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate has a molecular weight of 412.35 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87943449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).