5-formylthiophene-2-carboxylic acid

C6H4O3S — CID 818882

IUPAC5-formylthiophene-2-carboxylic acid
SMILESO=Cc1ccc(C(=O)O)s1
InChIInChI=1S/C6H4O3S/c7-3-4-1-2-5(10-4)6(8)9/h1-3H,(H,8,9)
InChIKeyVFEAMMGYJFFXKV-UHFFFAOYSA-N
MW156.16 g/mol
LogP1.26
Rot. Bonds2

About 5-formylthiophene-2-carboxylic acid

5-formylthiophene-2-carboxylic acid (PubChem CID 818882) has the molecular formula C6H4O3S and a molecular weight of 156.16 g/mol. Its IUPAC name is 5-formylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-formylthiophene-2-carboxylic acid
PubChem CID818882
Molecular FormulaC6H4O3S
Molecular Weight156.16 g/mol
Exact Mass155.99
IUPAC Name5-formylthiophene-2-carboxylic acid
SMILESO=Cc1ccc(C(=O)O)s1
InChIInChI=1S/C6H4O3S/c7-3-4-1-2-5(10-4)6(8)9/h1-3H,(H,8,9)
InChIKeyVFEAMMGYJFFXKV-UHFFFAOYSA-N
XLogP1.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.16
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-formylthiophene-2-carboxylic acid?
The IUPAC name of 5-formylthiophene-2-carboxylic acid (CID 818882) is 5-formylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-formylthiophene-2-carboxylic acid?
The canonical SMILES for 5-formylthiophene-2-carboxylic acid is O=Cc1ccc(C(=O)O)s1.
What is the InChIKey of 5-formylthiophene-2-carboxylic acid?
The InChIKey is VFEAMMGYJFFXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O3S/c7-3-4-1-2-5(10-4)6(8)9/h1-3H,(H,8,9).
What are the key properties of 5-formylthiophene-2-carboxylic acid?
5-formylthiophene-2-carboxylic acid has a molecular weight of 156.16 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formylthiophene-2-carboxylic acid is sourced from PubChem (CID 818882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).