ethyl (2E,4E)-5-(2,4-difluorophenyl)sulfonylpenta-2,4-dienoate

C13H12F2O4S — CID 135043138

IUPACethyl (2E,4E)-5-(2,4-difluorophenyl)sulfonylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H12F2O4S/c1-2-19-13(16)5-3-4-8-20(17,18)12-7-6-10(14)9-11(12)15/h3-9H,2H2,1H3/b5-3+,8-4+
InChIKeyPFJFVXDOLZVONA-MSLMYCKWSA-N
MW302.30 g/mol
LogP2.37
Rot. Bonds5

About ethyl (2E,4E)-5-(2,4-difluorophenyl)sulfonylpenta-2,4-dienoate

ethyl (2E,4E)-5-(2,4-difluorophenyl)sulfonylpenta-2,4-dienoate (PubChem CID 135043138) has the molecular formula C13H12F2O4S and a molecular weight of 302.30 g/mol. Its IUPAC name is ethyl (2E,4E)-5-(2,4-difluorophenyl)sulfonylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-(2,4-difluorophenyl)sulfonylpenta-2,4-dienoate
PubChem CID135043138
Molecular FormulaC13H12F2O4S
Molecular Weight302.30 g/mol
Exact Mass302.04
IUPAC Nameethyl (2E,4E)-5-(2,4-difluorophenyl)sulfonylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H12F2O4S/c1-2-19-13(16)5-3-4-8-20(17,18)12-7-6-10(14)9-11(12)15/h3-9H,2H2,1H3/b5-3+,8-4+
InChIKeyPFJFVXDOLZVONA-MSLMYCKWSA-N
XLogP2.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.37
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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Related Compounds

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CID 82078
2-(Benzenesulfonyl)ethyl prop-2-enoate
CID 44377390
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Acrylic acid, 3-(phenylthio)-, ethyl ester
CID 5373873
Ethyl 2-((phenylsulfonyl)methyl)acrylate
CID 361163
Acrylic acid, 3-(phenylsulfinyl)-, ethyl ester
CID 6435232
Methyl 2-(4-fluorobenzenesulfonyl)acetate
CID 28940039
2-(benzenesulfonyl)ethyl (E)-oct-2-enoate
CID 44377391
(2E,4E)-6-(4-fluorophenyl)sulfonyl-4-methylhepta-2,4-dienoic acid
CID 53319212
Ethyl 2-fluoro-2-(phenylsulfonyl)acetate
CID 14064388
Methyl 2-(benzenesulfonyl)-2-fluoroacetate
CID 14929166
ethyl (2E)-3-(phenylsulfonyl)prop-2-enoate
CID 2257821

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-(2,4-difluorophenyl)sulfonylpenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-(2,4-difluorophenyl)sulfonylpenta-2,4-dienoate (CID 135043138) is ethyl (2E,4E)-5-(2,4-difluorophenyl)sulfonylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-(2,4-difluorophenyl)sulfonylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-(2,4-difluorophenyl)sulfonylpenta-2,4-dienoate is CCOC(=O)/C=C/C=C/S(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of ethyl (2E,4E)-5-(2,4-difluorophenyl)sulfonylpenta-2,4-dienoate?
The InChIKey is PFJFVXDOLZVONA-MSLMYCKWSA-N. The full InChI is InChI=1S/C13H12F2O4S/c1-2-19-13(16)5-3-4-8-20(17,18)12-7-6-10(14)9-11(12)15/h3-9H,2H2,1H3/b5-3+,8-4+.
What are the key properties of ethyl (2E,4E)-5-(2,4-difluorophenyl)sulfonylpenta-2,4-dienoate?
ethyl (2E,4E)-5-(2,4-difluorophenyl)sulfonylpenta-2,4-dienoate has a molecular weight of 302.30 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-(2,4-difluorophenyl)sulfonylpenta-2,4-dienoate is sourced from PubChem (CID 135043138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).