2-(4-methylphenyl)sulfonyl-3-phenylpropanal

C16H16O3S — CID 87308632

IUPAC2-(4-methylphenyl)sulfonyl-3-phenylpropanal
SMILESCc1ccc(S(=O)(=O)C(C=O)Cc2ccccc2)cc1
InChIInChI=1S/C16H16O3S/c1-13-7-9-15(10-8-13)20(18,19)16(12-17)11-14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3
InChIKeyWKKKIERCASQXTP-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.58
Rot. Bonds5

About 2-(4-methylphenyl)sulfonyl-3-phenylpropanal

2-(4-methylphenyl)sulfonyl-3-phenylpropanal (PubChem CID 87308632) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-3-phenylpropanal.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-3-phenylpropanal
PubChem CID87308632
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name2-(4-methylphenyl)sulfonyl-3-phenylpropanal
SMILESCc1ccc(S(=O)(=O)C(C=O)Cc2ccccc2)cc1
InChIInChI=1S/C16H16O3S/c1-13-7-9-15(10-8-13)20(18,19)16(12-17)11-14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3
InChIKeyWKKKIERCASQXTP-UHFFFAOYSA-N
XLogP2.58
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-methylphenyl)sulfonyl-3-phenylpropanal 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 2-(4-methylphenyl)sulfonyl-3-phenylpropanal?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-3-phenylpropanal (CID 87308632) is 2-(4-methylphenyl)sulfonyl-3-phenylpropanal.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-3-phenylpropanal?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-3-phenylpropanal is Cc1ccc(S(=O)(=O)C(C=O)Cc2ccccc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-3-phenylpropanal?
The InChIKey is WKKKIERCASQXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-13-7-9-15(10-8-13)20(18,19)16(12-17)11-14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-3-phenylpropanal?
2-(4-methylphenyl)sulfonyl-3-phenylpropanal has a molecular weight of 288.37 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-3-phenylpropanal is sourced from PubChem (CID 87308632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).