3-(benzenesulfonyl)-3-phenylpropanal

C15H14O3S — CID 87307816

IUPAC3-(benzenesulfonyl)-3-phenylpropanal
SMILESO=CCC(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H14O3S/c16-12-11-15(13-7-3-1-4-8-13)19(17,18)14-9-5-2-6-10-14/h1-10,12,15H,11H2
InChIKeyWXHMGRSZPXGLAH-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.79
Rot. Bonds5

About 3-(benzenesulfonyl)-3-phenylpropanal

3-(benzenesulfonyl)-3-phenylpropanal (PubChem CID 87307816) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-3-phenylpropanal.

Molecular Properties

Compound Name3-(benzenesulfonyl)-3-phenylpropanal
PubChem CID87307816
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name3-(benzenesulfonyl)-3-phenylpropanal
SMILESO=CCC(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H14O3S/c16-12-11-15(13-7-3-1-4-8-13)19(17,18)14-9-5-2-6-10-14/h1-10,12,15H,11H2
InChIKeyWXHMGRSZPXGLAH-UHFFFAOYSA-N
XLogP2.79
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.79
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-(benzenesulfonyl)-3-phenylpropanal?
The IUPAC name of 3-(benzenesulfonyl)-3-phenylpropanal (CID 87307816) is 3-(benzenesulfonyl)-3-phenylpropanal.
What is the SMILES notation for 3-(benzenesulfonyl)-3-phenylpropanal?
The canonical SMILES for 3-(benzenesulfonyl)-3-phenylpropanal is O=CCC(c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-3-phenylpropanal?
The InChIKey is WXHMGRSZPXGLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c16-12-11-15(13-7-3-1-4-8-13)19(17,18)14-9-5-2-6-10-14/h1-10,12,15H,11H2.
What are the key properties of 3-(benzenesulfonyl)-3-phenylpropanal?
3-(benzenesulfonyl)-3-phenylpropanal has a molecular weight of 274.34 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-3-phenylpropanal is sourced from PubChem (CID 87307816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).