3-[4-(benzenesulfonylmethyl)phenyl]propanal

C16H16O3S — CID 159741196

IUPAC3-[4-(benzenesulfonylmethyl)phenyl]propanal
SMILESO=CCCc1ccc(CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H16O3S/c17-12-4-5-14-8-10-15(11-9-14)13-20(18,19)16-6-2-1-3-7-16/h1-3,6-12H,4-5,13H2
InChIKeyZNERQTSGWNTDQD-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.79
Rot. Bonds6

About 3-[4-(benzenesulfonylmethyl)phenyl]propanal

3-[4-(benzenesulfonylmethyl)phenyl]propanal (PubChem CID 159741196) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-[4-(benzenesulfonylmethyl)phenyl]propanal.

Molecular Properties

Compound Name3-[4-(benzenesulfonylmethyl)phenyl]propanal
PubChem CID159741196
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name3-[4-(benzenesulfonylmethyl)phenyl]propanal
SMILESO=CCCc1ccc(CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H16O3S/c17-12-4-5-14-8-10-15(11-9-14)13-20(18,19)16-6-2-1-3-7-16/h1-3,6-12H,4-5,13H2
InChIKeyZNERQTSGWNTDQD-UHFFFAOYSA-N
XLogP2.79
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-(benzenesulfonylmethyl)phenyl]propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(benzenesulfonylmethyl)phenyl]ethyl-trimethoxysilane
CID 90226834
5-(benzenesulfonyl)pentanal
CID 14120174
1-[4-(benzenesulfonylmethyl)phenyl]propan-2-ol
CID 174823491
1-benzylsulfonyl-4-ethenylbenzene
CID 23089554
4-(benzenesulfonylmethyl)-1,2-dichlorobenzene
CID 10968615
(4-benzylsulfonylphenyl)boronic acid;methane
CID 158684616
3-(benzenesulfonylmethyl)thiophene
CID 14632150
N-(2-benzamidophenyl)-4-(benzenesulfonylmethyl)benzamide
CID 55934258
4-[[4-[(4-hydroxyphenyl)methylsulfonyl]phenyl]sulfonylmethyl]phenol
CID 70503031
4-[(4-aminophenyl)sulfonylmethyl]aniline
CID 571742
1-[2-(benzenesulfonyl)ethyl]-4-methylbenzene;ethane
CID 158891776
bromobenzene;3-(4-methylphenyl)propanal
CID 145170933

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzenesulfonylmethyl)phenyl]propanal?
The IUPAC name of 3-[4-(benzenesulfonylmethyl)phenyl]propanal (CID 159741196) is 3-[4-(benzenesulfonylmethyl)phenyl]propanal.
What is the SMILES notation for 3-[4-(benzenesulfonylmethyl)phenyl]propanal?
The canonical SMILES for 3-[4-(benzenesulfonylmethyl)phenyl]propanal is O=CCCc1ccc(CS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 3-[4-(benzenesulfonylmethyl)phenyl]propanal?
The InChIKey is ZNERQTSGWNTDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c17-12-4-5-14-8-10-15(11-9-14)13-20(18,19)16-6-2-1-3-7-16/h1-3,6-12H,4-5,13H2.
What are the key properties of 3-[4-(benzenesulfonylmethyl)phenyl]propanal?
3-[4-(benzenesulfonylmethyl)phenyl]propanal has a molecular weight of 288.37 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzenesulfonylmethyl)phenyl]propanal is sourced from PubChem (CID 159741196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).