ethyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate

C20H20O5S — CID 132501405

IUPACethyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C\c1ccccc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H20O5S/c1-3-24-20(21)15-18(12-11-17-7-5-4-6-8-17)25-26(22,23)19-13-9-16(2)10-14-19/h4-15H,3H2,1-2H3/b12-11+,18-15+
InChIKeyGRLBDPMXXVNPGG-OBMWWMMPSA-N
MW372.44 g/mol
LogP3.86
Rot. Bonds7

About ethyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate

ethyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate (PubChem CID 132501405) has the molecular formula C20H20O5S and a molecular weight of 372.44 g/mol. Its IUPAC name is ethyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate
PubChem CID132501405
Molecular FormulaC20H20O5S
Molecular Weight372.44 g/mol
Exact Mass372.10
IUPAC Nameethyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C\c1ccccc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H20O5S/c1-3-24-20(21)15-18(12-11-17-7-5-4-6-8-17)25-26(22,23)19-13-9-16(2)10-14-19/h4-15H,3H2,1-2H3/b12-11+,18-15+
InChIKeyGRLBDPMXXVNPGG-OBMWWMMPSA-N
XLogP3.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.86
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

methyl (2E)-3-[4-(chlorosulfonyl)phenyl]prop-2-enoate
CID 47002168
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
ethyl (E)-4,4-dimethoxy-2-(4-methylphenyl)sulfonylpent-2-enoate
CID 14196359
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
methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate
CID 11232775
3,4-Di-O-acetyl-1,2-dideoxy-6-O-tosyl-D-arabinohex-1-enopyranose
CID 11280564
methyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 11347182
3-(4-Methylphenyl)sulfonylpyran-2-one
CID 13541299

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate (CID 132501405) is ethyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate is CCOC(=O)/C=C(\C=C\c1ccccc1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate?
The InChIKey is GRLBDPMXXVNPGG-OBMWWMMPSA-N. The full InChI is InChI=1S/C20H20O5S/c1-3-24-20(21)15-18(12-11-17-7-5-4-6-8-17)25-26(22,23)19-13-9-16(2)10-14-19/h4-15H,3H2,1-2H3/b12-11+,18-15+.
What are the key properties of ethyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate?
ethyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate has a molecular weight of 372.44 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 132501405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).