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

C20H19ClO5S — CID 132501397

IUPACethyl (2E,4E)-5-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C\c1ccccc1Cl)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H19ClO5S/c1-3-25-20(22)14-17(11-10-16-6-4-5-7-19(16)21)26-27(23,24)18-12-8-15(2)9-13-18/h4-14H,3H2,1-2H3/b11-10+,17-14+
InChIKeyXDRHEKXRFPUMIC-PKAMWHFSSA-N
MW406.89 g/mol
LogP4.51
Rot. Bonds7

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

ethyl (2E,4E)-5-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate (PubChem CID 132501397) has the molecular formula C20H19ClO5S and a molecular weight of 406.89 g/mol. Its IUPAC name is ethyl (2E,4E)-5-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate
PubChem CID132501397
Molecular FormulaC20H19ClO5S
Molecular Weight406.89 g/mol
Exact Mass406.06
IUPAC Nameethyl (2E,4E)-5-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C\c1ccccc1Cl)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H19ClO5S/c1-3-25-20(22)14-17(11-10-16-6-4-5-7-19(16)21)26-27(23,24)18-12-8-15(2)9-13-18/h4-14H,3H2,1-2H3/b11-10+,17-14+
InChIKeyXDRHEKXRFPUMIC-PKAMWHFSSA-N
XLogP4.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 54.51
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

ethyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
CID 15527370
ethyl (2Z)-2-[(4-chlorophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
CID 15527371
ethyl (Z)-3-(4-methylphenyl)sulfonyloxybut-2-enoate
CID 14548054
ethyl (E)-3-(4-methylphenyl)sulfonyloxybut-2-enoate
CID 14548053
methyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate
CID 24899891
methyl (2Z,6E)-3,7-bis-(4-methylphenyl)sulfonyloxyocta-2,6-dienoate
CID 59053031
ethyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate
CID 132501405
methyl (2Z,6Z)-3,7-bis-(4-methylphenyl)sulfonyloxyocta-2,6-dienoate
CID 135019924
ethyl (2E,4E)-5-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate
CID 132501404
Ethyl 3-(4-chlorophenyl)-2-(phenylsulfonyl)acrylate
CID 1715524
Ethyl 2-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate
CID 57127688
Ethyl 3-(4-methylphenyl)sulfonyloxybut-2-enoate
CID 85608331

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate (CID 132501397) is ethyl (2E,4E)-5-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate is CCOC(=O)/C=C(\C=C\c1ccccc1Cl)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2E,4E)-5-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate?
The InChIKey is XDRHEKXRFPUMIC-PKAMWHFSSA-N. The full InChI is InChI=1S/C20H19ClO5S/c1-3-25-20(22)14-17(11-10-16-6-4-5-7-19(16)21)26-27(23,24)18-12-8-15(2)9-13-18/h4-14H,3H2,1-2H3/b11-10+,17-14+.
What are the key properties of ethyl (2E,4E)-5-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate?
ethyl (2E,4E)-5-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate has a molecular weight of 406.89 g/mol, XLogP of 4.51, 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-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate is sourced from PubChem (CID 132501397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).