5-methylsulfonylpenta-2,4-dienoic acid

C6H8O4S — CID 171608405

IUPAC5-methylsulfonylpenta-2,4-dienoic acid
SMILESCS(=O)(=O)C=CC=CC(=O)O
InChIInChI=1S/C6H8O4S/c1-11(9,10)5-3-2-4-6(7)8/h2-5H,1H3,(H,7,8)
InChIKeyZNCRDXIPSLWKIX-UHFFFAOYSA-N
MW176.19 g/mol
LogP0.19
Rot. Bonds3

About 5-methylsulfonylpenta-2,4-dienoic acid

5-methylsulfonylpenta-2,4-dienoic acid (PubChem CID 171608405) has the molecular formula C6H8O4S and a molecular weight of 176.19 g/mol. Its IUPAC name is 5-methylsulfonylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name5-methylsulfonylpenta-2,4-dienoic acid
PubChem CID171608405
Molecular FormulaC6H8O4S
Molecular Weight176.19 g/mol
Exact Mass176.01
IUPAC Name5-methylsulfonylpenta-2,4-dienoic acid
SMILESCS(=O)(=O)C=CC=CC(=O)O
InChIInChI=1S/C6H8O4S/c1-11(9,10)5-3-2-4-6(7)8/h2-5H,1H3,(H,7,8)
InChIKeyZNCRDXIPSLWKIX-UHFFFAOYSA-N
XLogP0.19
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 50.19
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonylpenta-2,4-dienoic acid?
The IUPAC name of 5-methylsulfonylpenta-2,4-dienoic acid (CID 171608405) is 5-methylsulfonylpenta-2,4-dienoic acid.
What is the SMILES notation for 5-methylsulfonylpenta-2,4-dienoic acid?
The canonical SMILES for 5-methylsulfonylpenta-2,4-dienoic acid is CS(=O)(=O)C=CC=CC(=O)O.
What is the InChIKey of 5-methylsulfonylpenta-2,4-dienoic acid?
The InChIKey is ZNCRDXIPSLWKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4S/c1-11(9,10)5-3-2-4-6(7)8/h2-5H,1H3,(H,7,8).
What are the key properties of 5-methylsulfonylpenta-2,4-dienoic acid?
5-methylsulfonylpenta-2,4-dienoic acid has a molecular weight of 176.19 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonylpenta-2,4-dienoic acid is sourced from PubChem (CID 171608405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).