ethyl (2E,4E)-5-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate

C20H19FO5S — CID 132501404

IUPACethyl (2E,4E)-5-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C\c1ccc(F)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H19FO5S/c1-3-25-20(22)14-18(11-8-16-6-9-17(21)10-7-16)26-27(23,24)19-12-4-15(2)5-13-19/h4-14H,3H2,1-2H3/b11-8+,18-14+
InChIKeyINFPAIRBDOWFLF-DWRJGLHPSA-N
MW390.43 g/mol
LogP4.00
Rot. Bonds7

About ethyl (2E,4E)-5-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate

ethyl (2E,4E)-5-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate (PubChem CID 132501404) has the molecular formula C20H19FO5S and a molecular weight of 390.43 g/mol. Its IUPAC name is ethyl (2E,4E)-5-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate
PubChem CID132501404
Molecular FormulaC20H19FO5S
Molecular Weight390.43 g/mol
Exact Mass390.09
IUPAC Nameethyl (2E,4E)-5-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C\c1ccc(F)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H19FO5S/c1-3-25-20(22)14-18(11-8-16-6-9-17(21)10-7-16)26-27(23,24)19-12-4-15(2)5-13-19/h4-14H,3H2,1-2H3/b11-8+,18-14+
InChIKeyINFPAIRBDOWFLF-DWRJGLHPSA-N
XLogP4.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

6-Methyl-2-oxo-2H-pyran-4-yl 4-methylbenzene-1-sulfonate
CID 15947422
ethyl (2Z)-2-benzylidene-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
CID 15527367
ethyl (2Z)-5,5-difluoro-2-[(4-fluorophenyl)methylidene]-4-(4-methylphenyl)sulfonyloxypent-4-enoate
CID 15527368
[1,1-Difluoro-2-(4-methylphenyl)sulfonyloxy-5-phenylpent-1-en-3-yl] acetate
CID 177849839
ethyl (Z)-3-(4-methylphenyl)sulfonyloxybut-2-enoate
CID 14548054
[(2R)-1-(4-methylphenyl)sulfonyloxybut-3-en-2-yl] acetate
CID 10945989
ethyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 11130893
Ethyl 2-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate
CID 54577854
(Z)-methyl 3-cyclopropyl-2-methyl-3-(tosyloxy)acrylate
CID 90357410
methyl (E)-3-cyclopropyl-2-methyl-3-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 90357412
[(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,6-trifluoro-1-phenylhexa-1,4-dien-3-yl] acetate
CID 10551664
[(1E,4E)-4-(benzenesulfonyl)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenylhepta-1,4-dien-3-yl] acetate
CID 10577438

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate (CID 132501404) is ethyl (2E,4E)-5-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate is CCOC(=O)/C=C(\C=C\c1ccc(F)cc1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2E,4E)-5-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate?
The InChIKey is INFPAIRBDOWFLF-DWRJGLHPSA-N. The full InChI is InChI=1S/C20H19FO5S/c1-3-25-20(22)14-18(11-8-16-6-9-17(21)10-7-16)26-27(23,24)19-12-4-15(2)5-13-19/h4-14H,3H2,1-2H3/b11-8+,18-14+.
What are the key properties of ethyl (2E,4E)-5-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate?
ethyl (2E,4E)-5-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate has a molecular weight of 390.43 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate is sourced from PubChem (CID 132501404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).