3-(4-methyl-2-methylsulfonylphenyl)propanal

C11H14O3S — CID 117325699

IUPAC3-(4-methyl-2-methylsulfonylphenyl)propanal
SMILESCc1ccc(CCC=O)c(S(C)(=O)=O)c1
InChIInChI=1S/C11H14O3S/c1-9-5-6-10(4-3-7-12)11(8-9)15(2,13)14/h5-8H,3-4H2,1-2H3
InChIKeyFNHNYYXYCDXLSO-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.53
Rot. Bonds4

About 3-(4-methyl-2-methylsulfonylphenyl)propanal

3-(4-methyl-2-methylsulfonylphenyl)propanal (PubChem CID 117325699) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-(4-methyl-2-methylsulfonylphenyl)propanal.

Molecular Properties

Compound Name3-(4-methyl-2-methylsulfonylphenyl)propanal
PubChem CID117325699
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name3-(4-methyl-2-methylsulfonylphenyl)propanal
SMILESCc1ccc(CCC=O)c(S(C)(=O)=O)c1
InChIInChI=1S/C11H14O3S/c1-9-5-6-10(4-3-7-12)11(8-9)15(2,13)14/h5-8H,3-4H2,1-2H3
InChIKeyFNHNYYXYCDXLSO-UHFFFAOYSA-N
XLogP1.53
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-methyl-2-methylsulfonylphenyl)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

3-(4,5-dimethyl-2-methylsulfonylphenyl)propanal
CID 117353709
3-(4-methyl-2-methylsulfonylphenyl)propan-1-amine
CID 117327500
N-methyl-2-(4-methyl-2-methylsulfonylphenyl)ethanamine
CID 117327514
3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)propanal
CID 117394385
2,2-dimethyl-3-(4-methyl-2-methylsulfonylphenyl)propanoic acid
CID 117429237
3-(5-methyl-2-propan-2-ylphenyl)propanal
CID 143556879
2-(3-chloropropyl)-5-methylbenzenesulfonate
CID 42609040
2-but-3-enyl-4-methylbenzenesulfonamide
CID 175817922
3-[2-(difluoromethoxy)-5-methylphenyl]propanal
CID 118848434
3-(3-hydroxy-2-methylsulfonylphenyl)propanal
CID 117328828
3-(3-bromo-2,5-dimethylphenyl)propanal
CID 117354306
3-(5-methyl-2-piperidin-1-ylphenyl)propanal
CID 117335122

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-methylsulfonylphenyl)propanal?
The IUPAC name of 3-(4-methyl-2-methylsulfonylphenyl)propanal (CID 117325699) is 3-(4-methyl-2-methylsulfonylphenyl)propanal.
What is the SMILES notation for 3-(4-methyl-2-methylsulfonylphenyl)propanal?
The canonical SMILES for 3-(4-methyl-2-methylsulfonylphenyl)propanal is Cc1ccc(CCC=O)c(S(C)(=O)=O)c1.
What is the InChIKey of 3-(4-methyl-2-methylsulfonylphenyl)propanal?
The InChIKey is FNHNYYXYCDXLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-9-5-6-10(4-3-7-12)11(8-9)15(2,13)14/h5-8H,3-4H2,1-2H3.
What are the key properties of 3-(4-methyl-2-methylsulfonylphenyl)propanal?
3-(4-methyl-2-methylsulfonylphenyl)propanal has a molecular weight of 226.30 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-methylsulfonylphenyl)propanal is sourced from PubChem (CID 117325699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).