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

C16H16O3S — CID 12538999

IUPAC3-(4-methylphenyl)sulfonyl-3-phenylpropanal
SMILESCc1ccc(S(=O)(=O)C(CC=O)c2ccccc2)cc1
InChIInChI=1S/C16H16O3S/c1-13-7-9-15(10-8-13)20(18,19)16(11-12-17)14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3
InChIKeyWTUPXHZXCUYTPK-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.10
Rot. Bonds5

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

3-(4-methylphenyl)sulfonyl-3-phenylpropanal (PubChem CID 12538999) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-3-phenylpropanal.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-3-phenylpropanal
PubChem CID12538999
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name3-(4-methylphenyl)sulfonyl-3-phenylpropanal
SMILESCc1ccc(S(=O)(=O)C(CC=O)c2ccccc2)cc1
InChIInChI=1S/C16H16O3S/c1-13-7-9-15(10-8-13)20(18,19)16(11-12-17)14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3
InChIKeyWTUPXHZXCUYTPK-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-3-phenylpropanal?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-3-phenylpropanal (CID 12538999) is 3-(4-methylphenyl)sulfonyl-3-phenylpropanal.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-3-phenylpropanal?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-3-phenylpropanal is Cc1ccc(S(=O)(=O)C(CC=O)c2ccccc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-3-phenylpropanal?
The InChIKey is WTUPXHZXCUYTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-13-7-9-15(10-8-13)20(18,19)16(11-12-17)14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3.
What are the key properties of 3-(4-methylphenyl)sulfonyl-3-phenylpropanal?
3-(4-methylphenyl)sulfonyl-3-phenylpropanal has a molecular weight of 288.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-3-phenylpropanal is sourced from PubChem (CID 12538999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).