4-methylsulfonylfuran-2-carbaldehyde

C6H6O4S — CID 82411501

IUPAC4-methylsulfonylfuran-2-carbaldehyde
SMILESCS(=O)(=O)c1coc(C=O)c1
InChIInChI=1S/C6H6O4S/c1-11(8,9)6-2-5(3-7)10-4-6/h2-4H,1H3
InChIKeyIWEXIHNQZGBYNN-UHFFFAOYSA-N
MW174.18 g/mol
LogP0.50
Rot. Bonds2

About 4-methylsulfonylfuran-2-carbaldehyde

4-methylsulfonylfuran-2-carbaldehyde (PubChem CID 82411501) has the molecular formula C6H6O4S and a molecular weight of 174.18 g/mol. Its IUPAC name is 4-methylsulfonylfuran-2-carbaldehyde.

Molecular Properties

Compound Name4-methylsulfonylfuran-2-carbaldehyde
PubChem CID82411501
Molecular FormulaC6H6O4S
Molecular Weight174.18 g/mol
Exact Mass174.00
IUPAC Name4-methylsulfonylfuran-2-carbaldehyde
SMILESCS(=O)(=O)c1coc(C=O)c1
InChIInChI=1S/C6H6O4S/c1-11(8,9)6-2-5(3-7)10-4-6/h2-4H,1H3
InChIKeyIWEXIHNQZGBYNN-UHFFFAOYSA-N
XLogP0.50
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methylsulfonylfuran-2-carbaldehyde 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 4-methylsulfonylfuran-2-carbaldehyde?
The IUPAC name of 4-methylsulfonylfuran-2-carbaldehyde (CID 82411501) is 4-methylsulfonylfuran-2-carbaldehyde.
What is the SMILES notation for 4-methylsulfonylfuran-2-carbaldehyde?
The canonical SMILES for 4-methylsulfonylfuran-2-carbaldehyde is CS(=O)(=O)c1coc(C=O)c1.
What is the InChIKey of 4-methylsulfonylfuran-2-carbaldehyde?
The InChIKey is IWEXIHNQZGBYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4S/c1-11(8,9)6-2-5(3-7)10-4-6/h2-4H,1H3.
What are the key properties of 4-methylsulfonylfuran-2-carbaldehyde?
4-methylsulfonylfuran-2-carbaldehyde has a molecular weight of 174.18 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonylfuran-2-carbaldehyde is sourced from PubChem (CID 82411501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).