6-(4-methylsulfonylphenyl)pyridine-3-carbaldehyde

C13H11NO3S — CID 57353945

IUPAC6-(4-methylsulfonylphenyl)pyridine-3-carbaldehyde
SMILESCS(=O)(=O)c1ccc(-c2ccc(C=O)cn2)cc1
InChIInChI=1S/C13H11NO3S/c1-18(16,17)12-5-3-11(4-6-12)13-7-2-10(9-15)8-14-13/h2-9H,1H3
InChIKeyMKPJQVNERGVAGS-UHFFFAOYSA-N
MW261.30 g/mol
LogP1.96
Rot. Bonds3

About 6-(4-methylsulfonylphenyl)pyridine-3-carbaldehyde

6-(4-methylsulfonylphenyl)pyridine-3-carbaldehyde (PubChem CID 57353945) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is 6-(4-methylsulfonylphenyl)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-(4-methylsulfonylphenyl)pyridine-3-carbaldehyde
PubChem CID57353945
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name6-(4-methylsulfonylphenyl)pyridine-3-carbaldehyde
SMILESCS(=O)(=O)c1ccc(-c2ccc(C=O)cn2)cc1
InChIInChI=1S/C13H11NO3S/c1-18(16,17)12-5-3-11(4-6-12)13-7-2-10(9-15)8-14-13/h2-9H,1H3
InChIKeyMKPJQVNERGVAGS-UHFFFAOYSA-N
XLogP1.96
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(4-methylsulfonylphenyl)pyridine-3-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 6-(4-methylsulfonylphenyl)pyridine-3-carbaldehyde?
The IUPAC name of 6-(4-methylsulfonylphenyl)pyridine-3-carbaldehyde (CID 57353945) is 6-(4-methylsulfonylphenyl)pyridine-3-carbaldehyde.
What is the SMILES notation for 6-(4-methylsulfonylphenyl)pyridine-3-carbaldehyde?
The canonical SMILES for 6-(4-methylsulfonylphenyl)pyridine-3-carbaldehyde is CS(=O)(=O)c1ccc(-c2ccc(C=O)cn2)cc1.
What is the InChIKey of 6-(4-methylsulfonylphenyl)pyridine-3-carbaldehyde?
The InChIKey is MKPJQVNERGVAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S/c1-18(16,17)12-5-3-11(4-6-12)13-7-2-10(9-15)8-14-13/h2-9H,1H3.
What are the key properties of 6-(4-methylsulfonylphenyl)pyridine-3-carbaldehyde?
6-(4-methylsulfonylphenyl)pyridine-3-carbaldehyde has a molecular weight of 261.30 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylsulfonylphenyl)pyridine-3-carbaldehyde is sourced from PubChem (CID 57353945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).