(2E,4E)-6-(2,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid

C16H20O4S — CID 53317885

IUPAC(2E,4E)-6-(2,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid
SMILESCC(/C=C/C(=O)O)=C\C(C)S(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C16H20O4S/c1-11-5-7-15(13(3)9-11)21(19,20)14(4)10-12(2)6-8-16(17)18/h5-10,14H,1-4H3,(H,17,18)/b8-6+,12-10+
InChIKeyXZEXHDXGSIGXOG-VTKKNFPDSA-N
MW308.40 g/mol
LogP3.05
Rot. Bonds5

About (2E,4E)-6-(2,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid

(2E,4E)-6-(2,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid (PubChem CID 53317885) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is (2E,4E)-6-(2,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-6-(2,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid
PubChem CID53317885
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name(2E,4E)-6-(2,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid
SMILESCC(/C=C/C(=O)O)=C\C(C)S(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C16H20O4S/c1-11-5-7-15(13(3)9-11)21(19,20)14(4)10-12(2)6-8-16(17)18/h5-10,14H,1-4H3,(H,17,18)/b8-6+,12-10+
InChIKeyXZEXHDXGSIGXOG-VTKKNFPDSA-N
XLogP3.05
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,4E)-6-(2,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6-(2,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-6-(2,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid (CID 53317885) is (2E,4E)-6-(2,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-6-(2,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-6-(2,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid is CC(/C=C/C(=O)O)=C\C(C)S(=O)(=O)c1ccc(C)cc1C.
What is the InChIKey of (2E,4E)-6-(2,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid?
The InChIKey is XZEXHDXGSIGXOG-VTKKNFPDSA-N. The full InChI is InChI=1S/C16H20O4S/c1-11-5-7-15(13(3)9-11)21(19,20)14(4)10-12(2)6-8-16(17)18/h5-10,14H,1-4H3,(H,17,18)/b8-6+,12-10+.
What are the key properties of (2E,4E)-6-(2,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid?
(2E,4E)-6-(2,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid has a molecular weight of 308.40 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6-(2,4-dimethylphenyl)sulfonyl-4-methylhepta-2,4-dienoic acid is sourced from PubChem (CID 53317885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).