3-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)butanoic acid

C12H11FO4S — CID 117119465

IUPAC3-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)butanoic acid
SMILESCC(CC(=O)O)C1=CS(=O)(=O)c2cccc(F)c21
InChIInChI=1S/C12H11FO4S/c1-7(5-11(14)15)8-6-18(16,17)10-4-2-3-9(13)12(8)10/h2-4,6-7H,5H2,1H3,(H,14,15)
InChIKeyDEXOUCOCFFJWCV-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.06
Rot. Bonds3

About 3-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)butanoic acid

3-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)butanoic acid (PubChem CID 117119465) has the molecular formula C12H11FO4S and a molecular weight of 270.28 g/mol. Its IUPAC name is 3-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)butanoic acid.

Molecular Properties

Compound Name3-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)butanoic acid
PubChem CID117119465
Molecular FormulaC12H11FO4S
Molecular Weight270.28 g/mol
Exact Mass270.04
IUPAC Name3-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)butanoic acid
SMILESCC(CC(=O)O)C1=CS(=O)(=O)c2cccc(F)c21
InChIInChI=1S/C12H11FO4S/c1-7(5-11(14)15)8-6-18(16,17)10-4-2-3-9(13)12(8)10/h2-4,6-7H,5H2,1H3,(H,14,15)
InChIKeyDEXOUCOCFFJWCV-UHFFFAOYSA-N
XLogP2.06
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-1,1-dioxo-1-benzothiophene-3-carboxylic acid
CID 117119449
4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide
CID 117170717
3-(3,5-difluoro-2,6-dimethylphenyl)butanoic acid
CID 84792166
1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanol
CID 117119383
2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine
CID 117119361
3-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid
CID 84680186
3-[2-(difluoromethyl)-3-fluorophenyl]butanoic acid
CID 84695364
3-(4-fluoro-2H-indazol-3-yl)butanoic acid
CID 83910713
2-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid
CID 117199780
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
(3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid
CID 55272321
4-(2,6-difluorophenyl)pentanoic acid
CID 135358255

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)butanoic acid?
The IUPAC name of 3-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)butanoic acid (CID 117119465) is 3-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)butanoic acid.
What is the SMILES notation for 3-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)butanoic acid?
The canonical SMILES for 3-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)butanoic acid is CC(CC(=O)O)C1=CS(=O)(=O)c2cccc(F)c21.
What is the InChIKey of 3-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)butanoic acid?
The InChIKey is DEXOUCOCFFJWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO4S/c1-7(5-11(14)15)8-6-18(16,17)10-4-2-3-9(13)12(8)10/h2-4,6-7H,5H2,1H3,(H,14,15).
What are the key properties of 3-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)butanoic acid?
3-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)butanoic acid has a molecular weight of 270.28 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)butanoic acid is sourced from PubChem (CID 117119465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).