5-[(4-formylphenoxy)methyl]thiophene-2-carboxylic acid

C13H10O4S — CID 63380284

IUPAC5-[(4-formylphenoxy)methyl]thiophene-2-carboxylic acid
SMILESO=Cc1ccc(OCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C13H10O4S/c14-7-9-1-3-10(4-2-9)17-8-11-5-6-12(18-11)13(15)16/h1-7H,8H2,(H,15,16)
InChIKeyATIGKFKURRPALU-UHFFFAOYSA-N
MW262.29 g/mol
LogP2.84
Rot. Bonds5

About 5-[(4-formylphenoxy)methyl]thiophene-2-carboxylic acid

5-[(4-formylphenoxy)methyl]thiophene-2-carboxylic acid (PubChem CID 63380284) has the molecular formula C13H10O4S and a molecular weight of 262.29 g/mol. Its IUPAC name is 5-[(4-formylphenoxy)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-formylphenoxy)methyl]thiophene-2-carboxylic acid
PubChem CID63380284
Molecular FormulaC13H10O4S
Molecular Weight262.29 g/mol
Exact Mass262.03
IUPAC Name5-[(4-formylphenoxy)methyl]thiophene-2-carboxylic acid
SMILESO=Cc1ccc(OCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C13H10O4S/c14-7-9-1-3-10(4-2-9)17-8-11-5-6-12(18-11)13(15)16/h1-7H,8H2,(H,15,16)
InChIKeyATIGKFKURRPALU-UHFFFAOYSA-N
XLogP2.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-formylphenoxy)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(4-formylphenoxy)methyl]thiophene-2-carboxylic acid (CID 63380284) is 5-[(4-formylphenoxy)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4-formylphenoxy)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4-formylphenoxy)methyl]thiophene-2-carboxylic acid is O=Cc1ccc(OCc2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[(4-formylphenoxy)methyl]thiophene-2-carboxylic acid?
The InChIKey is ATIGKFKURRPALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4S/c14-7-9-1-3-10(4-2-9)17-8-11-5-6-12(18-11)13(15)16/h1-7H,8H2,(H,15,16).
What are the key properties of 5-[(4-formylphenoxy)methyl]thiophene-2-carboxylic acid?
5-[(4-formylphenoxy)methyl]thiophene-2-carboxylic acid has a molecular weight of 262.29 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-formylphenoxy)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63380284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).