2-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-3-yl]acetic acid

C11H7F3O4S — CID 117197272

IUPAC2-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-3-yl]acetic acid
SMILESO=C(O)CC1=CS(=O)(=O)c2c1cccc2C(F)(F)F
InChIInChI=1S/C11H7F3O4S/c12-11(13,14)8-3-1-2-7-6(4-9(15)16)5-19(17,18)10(7)8/h1-3,5H,4H2,(H,15,16)
InChIKeyUVBNYDQNZPSCKJ-UHFFFAOYSA-N
MW292.23 g/mol
LogP2.31
Rot. Bonds2

About 2-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-3-yl]acetic acid

2-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-3-yl]acetic acid (PubChem CID 117197272) has the molecular formula C11H7F3O4S and a molecular weight of 292.23 g/mol. Its IUPAC name is 2-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-3-yl]acetic acid
PubChem CID117197272
Molecular FormulaC11H7F3O4S
Molecular Weight292.23 g/mol
Exact Mass292.00
IUPAC Name2-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-3-yl]acetic acid
SMILESO=C(O)CC1=CS(=O)(=O)c2c1cccc2C(F)(F)F
InChIInChI=1S/C11H7F3O4S/c12-11(13,14)8-3-1-2-7-6(4-9(15)16)5-19(17,18)10(7)8/h1-3,5H,4H2,(H,15,16)
InChIKeyUVBNYDQNZPSCKJ-UHFFFAOYSA-N
XLogP2.31
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]methanamine
CID 117119357
2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid
CID 117120117
2-[2-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)phenyl]acetic acid
CID 118990950
2-[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 134625865
2,2,2-trifluoroacetic acid;[2-[2-(trifluoromethyl)phenyl]phenyl]methanamine
CID 162318731
2-[2-(2-fluoro-3,3-dimethylbutan-2-yl)phenyl]acetic acid
CID 115042618
1,1-dioxo-7-(trifluoromethyl)-1,2-benzothiazol-3-one
CID 70052054
2-[6-oxo-5-[2-(trifluoromethyl)phenyl]-1H-pyridin-2-yl]acetic acid
CID 133091981
2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 115081827
2-[6-oxo-3-[2-(trifluoromethyl)phenyl]-1H-pyridin-2-yl]acetic acid
CID 133091997
2-[4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 174684622

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-3-yl]acetic acid (CID 117197272) is 2-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-3-yl]acetic acid is O=C(O)CC1=CS(=O)(=O)c2c1cccc2C(F)(F)F.
What is the InChIKey of 2-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-3-yl]acetic acid?
The InChIKey is UVBNYDQNZPSCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O4S/c12-11(13,14)8-3-1-2-7-6(4-9(15)16)5-19(17,18)10(7)8/h1-3,5H,4H2,(H,15,16).
What are the key properties of 2-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-3-yl]acetic acid?
2-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-3-yl]acetic acid has a molecular weight of 292.23 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 117197272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).