(4-ethyl-1-oxo-3H-2-benzothiophen-5-yl) trifluoromethanesulfonate

C11H9F3O4S2 — CID 155731643

IUPAC(4-ethyl-1-oxo-3H-2-benzothiophen-5-yl) trifluoromethanesulfonate
SMILESCCc1c(OS(=O)(=O)C(F)(F)F)ccc2c1CSC2=O
InChIInChI=1S/C11H9F3O4S2/c1-2-6-8-5-19-10(15)7(8)3-4-9(6)18-20(16,17)11(12,13)14/h3-4H,2,5H2,1H3
InChIKeyQPYSTMZKEIZIDN-UHFFFAOYSA-N
MW326.32 g/mol
LogP2.86
Rot. Bonds3

About (4-ethyl-1-oxo-3H-2-benzothiophen-5-yl) trifluoromethanesulfonate

(4-ethyl-1-oxo-3H-2-benzothiophen-5-yl) trifluoromethanesulfonate (PubChem CID 155731643) has the molecular formula C11H9F3O4S2 and a molecular weight of 326.32 g/mol. Its IUPAC name is (4-ethyl-1-oxo-3H-2-benzothiophen-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-ethyl-1-oxo-3H-2-benzothiophen-5-yl) trifluoromethanesulfonate
PubChem CID155731643
Molecular FormulaC11H9F3O4S2
Molecular Weight326.32 g/mol
Exact Mass325.99
IUPAC Name(4-ethyl-1-oxo-3H-2-benzothiophen-5-yl) trifluoromethanesulfonate
SMILESCCc1c(OS(=O)(=O)C(F)(F)F)ccc2c1CSC2=O
InChIInChI=1S/C11H9F3O4S2/c1-2-6-8-5-19-10(15)7(8)3-4-9(6)18-20(16,17)11(12,13)14/h3-4H,2,5H2,1H3
InChIKeyQPYSTMZKEIZIDN-UHFFFAOYSA-N
XLogP2.86
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-1-oxo-2,3-dihydroinden-5-yl) trifluoromethanesulfonate
CID 86700769
(7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate
CID 88936828
[2-ethyl-4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl] trifluoromethanesulfonate
CID 123323730
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593
tert-butyl 3-[2-ethyl-3-nitro-4-(trifluoromethylsulfonyloxy)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 167591687
(4,5-dimethyl-7-oxo-6,8-dihydro-5H-naphthalen-1-yl) trifluoromethanesulfonate
CID 144634302
(4-methyl-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate
CID 143804560
(2-propanoylphenyl) trifluoromethanesulfonate
CID 11448916
(7-iodospiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl) trifluoromethanesulfonate
CID 90137415
[6-methyl-2-[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate
CID 11092040
[9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate
CID 627940
(2-ethyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
CID 87222834

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-1-oxo-3H-2-benzothiophen-5-yl) trifluoromethanesulfonate?
The IUPAC name of (4-ethyl-1-oxo-3H-2-benzothiophen-5-yl) trifluoromethanesulfonate (CID 155731643) is (4-ethyl-1-oxo-3H-2-benzothiophen-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-ethyl-1-oxo-3H-2-benzothiophen-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-ethyl-1-oxo-3H-2-benzothiophen-5-yl) trifluoromethanesulfonate is CCc1c(OS(=O)(=O)C(F)(F)F)ccc2c1CSC2=O.
What is the InChIKey of (4-ethyl-1-oxo-3H-2-benzothiophen-5-yl) trifluoromethanesulfonate?
The InChIKey is QPYSTMZKEIZIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O4S2/c1-2-6-8-5-19-10(15)7(8)3-4-9(6)18-20(16,17)11(12,13)14/h3-4H,2,5H2,1H3.
What are the key properties of (4-ethyl-1-oxo-3H-2-benzothiophen-5-yl) trifluoromethanesulfonate?
(4-ethyl-1-oxo-3H-2-benzothiophen-5-yl) trifluoromethanesulfonate has a molecular weight of 326.32 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-1-oxo-3H-2-benzothiophen-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 155731643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).