5-(hydroperoxymethyl)thiophene-2-carboxylic acid

C6H6O4S — CID 23563914

IUPAC5-(hydroperoxymethyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(COO)s1
InChIInChI=1S/C6H6O4S/c7-6(8)5-2-1-4(11-5)3-10-9/h1-2,9H,3H2,(H,7,8)
InChIKeyOAJKSXJJAONWCX-UHFFFAOYSA-N
MW174.18 g/mol
LogP1.44
Rot. Bonds3

About 5-(hydroperoxymethyl)thiophene-2-carboxylic acid

5-(hydroperoxymethyl)thiophene-2-carboxylic acid (PubChem CID 23563914) has the molecular formula C6H6O4S and a molecular weight of 174.18 g/mol. Its IUPAC name is 5-(hydroperoxymethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(hydroperoxymethyl)thiophene-2-carboxylic acid
PubChem CID23563914
Molecular FormulaC6H6O4S
Molecular Weight174.18 g/mol
Exact Mass174.00
IUPAC Name5-(hydroperoxymethyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(COO)s1
InChIInChI=1S/C6H6O4S/c7-6(8)5-2-1-4(11-5)3-10-9/h1-2,9H,3H2,(H,7,8)
InChIKeyOAJKSXJJAONWCX-UHFFFAOYSA-N
XLogP1.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 5-(hydroperoxymethyl)thiophene-2-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

Frequently Asked Questions

What is the IUPAC name of 5-(hydroperoxymethyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(hydroperoxymethyl)thiophene-2-carboxylic acid (CID 23563914) is 5-(hydroperoxymethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(hydroperoxymethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(hydroperoxymethyl)thiophene-2-carboxylic acid is O=C(O)c1ccc(COO)s1.
What is the InChIKey of 5-(hydroperoxymethyl)thiophene-2-carboxylic acid?
The InChIKey is OAJKSXJJAONWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4S/c7-6(8)5-2-1-4(11-5)3-10-9/h1-2,9H,3H2,(H,7,8).
What are the key properties of 5-(hydroperoxymethyl)thiophene-2-carboxylic acid?
5-(hydroperoxymethyl)thiophene-2-carboxylic acid has a molecular weight of 174.18 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroperoxymethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 23563914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).