3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid

C11H9FO4S — CID 117196795

IUPAC3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
SMILESO=C(O)CCC1=Cc2cccc(F)c2S1(=O)=O
InChIInChI=1S/C11H9FO4S/c12-9-3-1-2-7-6-8(4-5-10(13)14)17(15,16)11(7)9/h1-3,6H,4-5H2,(H,13,14)
InChIKeyUVROMQBQLDJBRE-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.82
Rot. Bonds3

About 3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid

3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid (PubChem CID 117196795) has the molecular formula C11H9FO4S and a molecular weight of 256.25 g/mol. Its IUPAC name is 3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
PubChem CID117196795
Molecular FormulaC11H9FO4S
Molecular Weight256.25 g/mol
Exact Mass256.02
IUPAC Name3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
SMILESO=C(O)CCC1=Cc2cccc(F)c2S1(=O)=O
InChIInChI=1S/C11H9FO4S/c12-9-3-1-2-7-6-8(4-5-10(13)14)17(15,16)11(7)9/h1-3,6H,4-5H2,(H,13,14)
InChIKeyUVROMQBQLDJBRE-UHFFFAOYSA-N
XLogP1.82
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methanol
CID 117183111
3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
CID 117196797
2-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)acetaldehyde
CID 117196736
1-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)ethanone
CID 117196743
7-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117183055
3-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
CID 117120218
2-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanamine
CID 117196774
3-(2-fluorophenyl)propanoic acid
CID 2063866
4-(2,3-difluorophenyl)butanoic acid
CID 59862325
3-(2-fluoro-6-methylsulfonylphenyl)propanoic acid
CID 117367420
6-(2,6-difluorophenoxy)hexanoic acid
CID 81269433
4-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid
CID 117305173

Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid?
The IUPAC name of 3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid (CID 117196795) is 3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid.
What is the SMILES notation for 3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid?
The canonical SMILES for 3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid is O=C(O)CCC1=Cc2cccc(F)c2S1(=O)=O.
What is the InChIKey of 3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid?
The InChIKey is UVROMQBQLDJBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FO4S/c12-9-3-1-2-7-6-8(4-5-10(13)14)17(15,16)11(7)9/h1-3,6H,4-5H2,(H,13,14).
What are the key properties of 3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid?
3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid has a molecular weight of 256.25 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid is sourced from PubChem (CID 117196795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).