3-formyl-5-phenylthiophene-2-carboxylic acid

C12H8O3S — CID 22496239

IUPAC3-formyl-5-phenylthiophene-2-carboxylic acid
SMILESO=Cc1cc(-c2ccccc2)sc1C(=O)O
InChIInChI=1S/C12H8O3S/c13-7-9-6-10(16-11(9)12(14)15)8-4-2-1-3-5-8/h1-7H,(H,14,15)
InChIKeyOCIWYUKQPFCSHL-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.93
Rot. Bonds3

About 3-formyl-5-phenylthiophene-2-carboxylic acid

3-formyl-5-phenylthiophene-2-carboxylic acid (PubChem CID 22496239) has the molecular formula C12H8O3S and a molecular weight of 232.26 g/mol. Its IUPAC name is 3-formyl-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-formyl-5-phenylthiophene-2-carboxylic acid
PubChem CID22496239
Molecular FormulaC12H8O3S
Molecular Weight232.26 g/mol
Exact Mass232.02
IUPAC Name3-formyl-5-phenylthiophene-2-carboxylic acid
SMILESO=Cc1cc(-c2ccccc2)sc1C(=O)O
InChIInChI=1S/C12H8O3S/c13-7-9-6-10(16-11(9)12(14)15)8-4-2-1-3-5-8/h1-7H,(H,14,15)
InChIKeyOCIWYUKQPFCSHL-UHFFFAOYSA-N
XLogP2.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.93
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 3-formyl-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-formyl-5-phenylthiophene-2-carboxylic acid (CID 22496239) is 3-formyl-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-formyl-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-formyl-5-phenylthiophene-2-carboxylic acid is O=Cc1cc(-c2ccccc2)sc1C(=O)O.
What is the InChIKey of 3-formyl-5-phenylthiophene-2-carboxylic acid?
The InChIKey is OCIWYUKQPFCSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O3S/c13-7-9-6-10(16-11(9)12(14)15)8-4-2-1-3-5-8/h1-7H,(H,14,15).
What are the key properties of 3-formyl-5-phenylthiophene-2-carboxylic acid?
3-formyl-5-phenylthiophene-2-carboxylic acid has a molecular weight of 232.26 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 22496239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).