4-fluoro-1,1-dioxo-1-benzothiophene-3-carboxylic acid

C9H5FO4S — CID 117119449

IUPAC4-fluoro-1,1-dioxo-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)C1=CS(=O)(=O)c2cccc(F)c21
InChIInChI=1S/C9H5FO4S/c10-6-2-1-3-7-8(6)5(9(11)12)4-15(7,13)14/h1-4H,(H,11,12)
InChIKeyHEXCNYXLVGMYBZ-UHFFFAOYSA-N
MW228.20 g/mol
LogP1.04
Rot. Bonds1

About 4-fluoro-1,1-dioxo-1-benzothiophene-3-carboxylic acid

4-fluoro-1,1-dioxo-1-benzothiophene-3-carboxylic acid (PubChem CID 117119449) has the molecular formula C9H5FO4S and a molecular weight of 228.20 g/mol. Its IUPAC name is 4-fluoro-1,1-dioxo-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-1,1-dioxo-1-benzothiophene-3-carboxylic acid
PubChem CID117119449
Molecular FormulaC9H5FO4S
Molecular Weight228.20 g/mol
Exact Mass227.99
IUPAC Name4-fluoro-1,1-dioxo-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)C1=CS(=O)(=O)c2cccc(F)c21
InChIInChI=1S/C9H5FO4S/c10-6-2-1-3-7-8(6)5(9(11)12)4-15(7,13)14/h1-4H,(H,11,12)
InChIKeyHEXCNYXLVGMYBZ-UHFFFAOYSA-N
XLogP1.04
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-1,1-dioxo-1-benzothiophene-3-carboxylic 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

3-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)butanoic acid
CID 117119465
2-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde
CID 117194808
4-fluoro-3-[(2-fluorophenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117170643
4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide
CID 117170717
1-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)ethanone
CID 117204380
2-(3-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-2-ol
CID 117204393
4-fluoro-2-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one
CID 174810630
2-(4-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propanoic acid
CID 117199780
2-(2,6-difluorophenyl)-1,3-difluorobenzene
CID 13068684
2-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
CID 117119387
2-fluoro-6-methylbenzoic acid
CID 13478132
1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanol
CID 117119383

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1,1-dioxo-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 4-fluoro-1,1-dioxo-1-benzothiophene-3-carboxylic acid (CID 117119449) is 4-fluoro-1,1-dioxo-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 4-fluoro-1,1-dioxo-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 4-fluoro-1,1-dioxo-1-benzothiophene-3-carboxylic acid is O=C(O)C1=CS(=O)(=O)c2cccc(F)c21.
What is the InChIKey of 4-fluoro-1,1-dioxo-1-benzothiophene-3-carboxylic acid?
The InChIKey is HEXCNYXLVGMYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FO4S/c10-6-2-1-3-7-8(6)5(9(11)12)4-15(7,13)14/h1-4H,(H,11,12).
What are the key properties of 4-fluoro-1,1-dioxo-1-benzothiophene-3-carboxylic acid?
4-fluoro-1,1-dioxo-1-benzothiophene-3-carboxylic acid has a molecular weight of 228.20 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1,1-dioxo-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 117119449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).