2-fluoro-3-hydroxy-1-benzothiophene-5-carboxylic acid

C9H5FO3S — CID 131000489

IUPAC2-fluoro-3-hydroxy-1-benzothiophene-5-carboxylic acid
SMILESO=C(O)c1ccc2sc(F)c(O)c2c1
InChIInChI=1S/C9H5FO3S/c10-8-7(11)5-3-4(9(12)13)1-2-6(5)14-8/h1-3,11H,(H,12,13)
InChIKeyBDXLHHPGDLIRJF-UHFFFAOYSA-N
MW212.20 g/mol
LogP2.44
Rot. Bonds1

About 2-fluoro-3-hydroxy-1-benzothiophene-5-carboxylic acid

2-fluoro-3-hydroxy-1-benzothiophene-5-carboxylic acid (PubChem CID 131000489) has the molecular formula C9H5FO3S and a molecular weight of 212.20 g/mol. Its IUPAC name is 2-fluoro-3-hydroxy-1-benzothiophene-5-carboxylic acid.

Molecular Properties

Compound Name2-fluoro-3-hydroxy-1-benzothiophene-5-carboxylic acid
PubChem CID131000489
Molecular FormulaC9H5FO3S
Molecular Weight212.20 g/mol
Exact Mass211.99
IUPAC Name2-fluoro-3-hydroxy-1-benzothiophene-5-carboxylic acid
SMILESO=C(O)c1ccc2sc(F)c(O)c2c1
InChIInChI=1S/C9H5FO3S/c10-8-7(11)5-3-4(9(12)13)1-2-6(5)14-8/h1-3,11H,(H,12,13)
InChIKeyBDXLHHPGDLIRJF-UHFFFAOYSA-N
XLogP2.44
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Related Compounds

dibenzothiophene-2,8-dicarboxylic acid
CID 4739374
3-fluoro-1-benzothiophene-5-carboxylic acid
CID 105449679
5-bromo-2-fluoro-1-benzothiophen-3-ol
CID 130854964
2,3-dimethyl-1-benzothiophene-5-carboxylic acid
CID 130925485
3-bromo-2-methyl-1-benzothiophene-5-carboxylic acid;ethane
CID 168954925
2,5-difluoro-1-benzothiophene-3-carboxylic acid
CID 131191531
[1]benzothiolo[3,2-b][1]benzothiole-2,7-dicarboxylic acid
CID 58150677
3-bromo-1,2-benzothiazole-5-carboxylic acid
CID 83844244
3-cyclopropyl-1-benzothiophene-5-carboxylic acid
CID 84683832
3-methyl-1,2-benzothiazole-5-carboxylic acid
CID 15054423
2,5-difluoro-1-benzothiophen-4-ol
CID 131098282
1,3-dihydroxy-2H-isoindole-5-carboxylic acid
CID 170693608

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-hydroxy-1-benzothiophene-5-carboxylic acid?
The IUPAC name of 2-fluoro-3-hydroxy-1-benzothiophene-5-carboxylic acid (CID 131000489) is 2-fluoro-3-hydroxy-1-benzothiophene-5-carboxylic acid.
What is the SMILES notation for 2-fluoro-3-hydroxy-1-benzothiophene-5-carboxylic acid?
The canonical SMILES for 2-fluoro-3-hydroxy-1-benzothiophene-5-carboxylic acid is O=C(O)c1ccc2sc(F)c(O)c2c1.
What is the InChIKey of 2-fluoro-3-hydroxy-1-benzothiophene-5-carboxylic acid?
The InChIKey is BDXLHHPGDLIRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FO3S/c10-8-7(11)5-3-4(9(12)13)1-2-6(5)14-8/h1-3,11H,(H,12,13).
What are the key properties of 2-fluoro-3-hydroxy-1-benzothiophene-5-carboxylic acid?
2-fluoro-3-hydroxy-1-benzothiophene-5-carboxylic acid has a molecular weight of 212.20 g/mol, XLogP of 2.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-hydroxy-1-benzothiophene-5-carboxylic acid is sourced from PubChem (CID 131000489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).