ethyl 5-(benzenesulfonyl)-5-fluoro-3-methylpenta-2,4-dienoate

C14H15FO4S — CID 72658678

IUPACethyl 5-(benzenesulfonyl)-5-fluoro-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)C=C(C)C=C(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H15FO4S/c1-3-19-14(16)10-11(2)9-13(15)20(17,18)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3
InChIKeyABMQZHIBWWMQJS-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.78
Rot. Bonds5

About ethyl 5-(benzenesulfonyl)-5-fluoro-3-methylpenta-2,4-dienoate

ethyl 5-(benzenesulfonyl)-5-fluoro-3-methylpenta-2,4-dienoate (PubChem CID 72658678) has the molecular formula C14H15FO4S and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl 5-(benzenesulfonyl)-5-fluoro-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 5-(benzenesulfonyl)-5-fluoro-3-methylpenta-2,4-dienoate
PubChem CID72658678
Molecular FormulaC14H15FO4S
Molecular Weight298.34 g/mol
Exact Mass298.07
IUPAC Nameethyl 5-(benzenesulfonyl)-5-fluoro-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)C=C(C)C=C(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H15FO4S/c1-3-19-14(16)10-11(2)9-13(15)20(17,18)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3
InChIKeyABMQZHIBWWMQJS-UHFFFAOYSA-N
XLogP2.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 5-(benzenesulfonyl)-5-fluoro-3-methylpenta-2,4-dienoate?
The IUPAC name of ethyl 5-(benzenesulfonyl)-5-fluoro-3-methylpenta-2,4-dienoate (CID 72658678) is ethyl 5-(benzenesulfonyl)-5-fluoro-3-methylpenta-2,4-dienoate.
What is the SMILES notation for ethyl 5-(benzenesulfonyl)-5-fluoro-3-methylpenta-2,4-dienoate?
The canonical SMILES for ethyl 5-(benzenesulfonyl)-5-fluoro-3-methylpenta-2,4-dienoate is CCOC(=O)C=C(C)C=C(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 5-(benzenesulfonyl)-5-fluoro-3-methylpenta-2,4-dienoate?
The InChIKey is ABMQZHIBWWMQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO4S/c1-3-19-14(16)10-11(2)9-13(15)20(17,18)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 5-(benzenesulfonyl)-5-fluoro-3-methylpenta-2,4-dienoate?
ethyl 5-(benzenesulfonyl)-5-fluoro-3-methylpenta-2,4-dienoate has a molecular weight of 298.34 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzenesulfonyl)-5-fluoro-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 72658678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).