5-(benzenesulfonyl)-2,7-dimethylocta-2,6-dien-4-one

C16H20O3S — CID 134885361

IUPAC5-(benzenesulfonyl)-2,7-dimethylocta-2,6-dien-4-one
SMILESCC(C)=CC(=O)C(C=C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H20O3S/c1-12(2)10-15(17)16(11-13(3)4)20(18,19)14-8-6-5-7-9-14/h5-11,16H,1-4H3
InChIKeyYQOBFMNCJYLMQW-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.33
Rot. Bonds5

About 5-(benzenesulfonyl)-2,7-dimethylocta-2,6-dien-4-one

5-(benzenesulfonyl)-2,7-dimethylocta-2,6-dien-4-one (PubChem CID 134885361) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-2,7-dimethylocta-2,6-dien-4-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-2,7-dimethylocta-2,6-dien-4-one
PubChem CID134885361
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name5-(benzenesulfonyl)-2,7-dimethylocta-2,6-dien-4-one
SMILESCC(C)=CC(=O)C(C=C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H20O3S/c1-12(2)10-15(17)16(11-13(3)4)20(18,19)14-8-6-5-7-9-14/h5-11,16H,1-4H3
InChIKeyYQOBFMNCJYLMQW-UHFFFAOYSA-N
XLogP3.33
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-(benzenesulfonyl)-2,7-dimethylocta-2,6-dien-4-one 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

(p-Tolylsulphonyl)acetone
CID 79327
1-(Phenylsulfonyl)pinacolone
CID 4592745
1-(Phenylsulfonyl)butan-2-one
CID 11031155
3-acetyl-4-[(4-methylphenyl)sulfonyl]-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 1485939
2-(Phenylsulfonyl)cyclohexanone
CID 357759
Phenylsulfonylacetone
CID 735827
6-Phenylsulfanylbenzo[7]annulene-1,4,7-trione
CID 368857
Sbb058976
CID 264831
5-Benzenesulfonylpentan-2-one
CID 345621
1-(Benzenesulfonyl)-1-fluoropropan-2-one
CID 15685354
4-Tosylbutan-2-one
CID 684064
Benzene, [(3-methyl-2-butenyl)sulfonyl]-
CID 684094

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-2,7-dimethylocta-2,6-dien-4-one?
The IUPAC name of 5-(benzenesulfonyl)-2,7-dimethylocta-2,6-dien-4-one (CID 134885361) is 5-(benzenesulfonyl)-2,7-dimethylocta-2,6-dien-4-one.
What is the SMILES notation for 5-(benzenesulfonyl)-2,7-dimethylocta-2,6-dien-4-one?
The canonical SMILES for 5-(benzenesulfonyl)-2,7-dimethylocta-2,6-dien-4-one is CC(C)=CC(=O)C(C=C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-2,7-dimethylocta-2,6-dien-4-one?
The InChIKey is YQOBFMNCJYLMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c1-12(2)10-15(17)16(11-13(3)4)20(18,19)14-8-6-5-7-9-14/h5-11,16H,1-4H3.
What are the key properties of 5-(benzenesulfonyl)-2,7-dimethylocta-2,6-dien-4-one?
5-(benzenesulfonyl)-2,7-dimethylocta-2,6-dien-4-one has a molecular weight of 292.40 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-2,7-dimethylocta-2,6-dien-4-one is sourced from PubChem (CID 134885361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).