1-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone

C11H7F3O3S — CID 117196491

IUPAC1-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone
SMILESCC(=O)C1=Cc2cccc(C(F)(F)F)c2S1(=O)=O
InChIInChI=1S/C11H7F3O3S/c1-6(15)9-5-7-3-2-4-8(11(12,13)14)10(7)18(9,16)17/h2-5H,1H3
InChIKeyOGUJWYCGYJDCMO-UHFFFAOYSA-N
MW276.24 g/mol
LogP2.42
Rot. Bonds1

About 1-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone

1-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone (PubChem CID 117196491) has the molecular formula C11H7F3O3S and a molecular weight of 276.24 g/mol. Its IUPAC name is 1-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone
PubChem CID117196491
Molecular FormulaC11H7F3O3S
Molecular Weight276.24 g/mol
Exact Mass276.01
IUPAC Name1-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone
SMILESCC(=O)C1=Cc2cccc(C(F)(F)F)c2S1(=O)=O
InChIInChI=1S/C11H7F3O3S/c1-6(15)9-5-7-3-2-4-8(11(12,13)14)10(7)18(9,16)17/h2-5H,1H3
InChIKeyOGUJWYCGYJDCMO-UHFFFAOYSA-N
XLogP2.42
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-Oxo-1-benzothiophen-2-yl)ethanone
CID 85951342
(E)-1,1,1-trifluoro-4-(4-methylsulphonylphenyl)-3-butene-2-one
CID 15484796
3-[2-(Trifluoromethyl)phenyl]sulfonylbutan-2-one
CID 57184391
1,1,1-Trifluoro-4-(4-methylsulfonylphenyl)but-3-en-2-one
CID 69540447
S-[(Z)-3-oxo-1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl] ethanethioate
CID 153334112
2-Acetyl-1H-1-benzothiophene-1,1-dione
CID 12347344
2-[(S)-(2,4,6-trimethylphenyl)sulfinyl]cyclopent-2-en-1-one
CID 10682027
1,3-Dimethyl-2-(trifluoromethylsulfonyl)benzene
CID 11218624
3-Methyl-1-[2-(trifluoromethyl)phenyl]sulfonylbutan-2-one
CID 102975048
1-[2-(Trifluoromethyl)phenyl]sulfonylpropan-2-one
CID 102975061
2-[2-(Trifluoromethyl)phenyl]sulfonylpentan-3-one
CID 106584691
4-[2-(Trifluoromethyl)phenyl]sulfonylbutan-2-one
CID 106584693

Frequently Asked Questions

What is the IUPAC name of 1-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone?
The IUPAC name of 1-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone (CID 117196491) is 1-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone.
What is the SMILES notation for 1-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone?
The canonical SMILES for 1-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone is CC(=O)C1=Cc2cccc(C(F)(F)F)c2S1(=O)=O.
What is the InChIKey of 1-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone?
The InChIKey is OGUJWYCGYJDCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O3S/c1-6(15)9-5-7-3-2-4-8(11(12,13)14)10(7)18(9,16)17/h2-5H,1H3.
What are the key properties of 1-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone?
1-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone has a molecular weight of 276.24 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone is sourced from PubChem (CID 117196491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).