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

C19H18O5S — CID 24899891

IUPACmethyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(\C=C\c1ccccc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H18O5S/c1-15-8-12-18(13-9-15)25(21,22)24-17(14-19(20)23-2)11-10-16-6-4-3-5-7-16/h3-14H,1-2H3/b11-10+,17-14+
InChIKeyKXHPTXWWCYYIFO-PKAMWHFSSA-N
MW358.42 g/mol
LogP3.47
Rot. Bonds6

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

methyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate (PubChem CID 24899891) has the molecular formula C19H18O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is methyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate
PubChem CID24899891
Molecular FormulaC19H18O5S
Molecular Weight358.42 g/mol
Exact Mass358.09
IUPAC Namemethyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(\C=C\c1ccccc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H18O5S/c1-15-8-12-18(13-9-15)25(21,22)24-17(14-19(20)23-2)11-10-16-6-4-3-5-7-16/h3-14H,1-2H3/b11-10+,17-14+
InChIKeyKXHPTXWWCYYIFO-PKAMWHFSSA-N
XLogP3.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.47
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 2,5-dihydro-4-[[(4-methylphenyl)sulfonyl]oxy]-3-thiophenecarboxylate
CID 2820768
(E)-Methyl 3-(3-(chlorosulfonyl)phenyl)acrylate
CID 20780479
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
[4-(4-Methylphenyl)sulfonyloxy-5-oxocyclohepta-1,3,6-trien-1-yl] 4-methylbenzenesulfonate
CID 10895577
[(E)-3-amino-1-methoxy-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
CID 11060033
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

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate (CID 24899891) is methyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate is COC(=O)/C=C(\C=C\c1ccccc1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate?
The InChIKey is KXHPTXWWCYYIFO-PKAMWHFSSA-N. The full InChI is InChI=1S/C19H18O5S/c1-15-8-12-18(13-9-15)25(21,22)24-17(14-19(20)23-2)11-10-16-6-4-3-5-7-16/h3-14H,1-2H3/b11-10+,17-14+.
What are the key properties of methyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate?
methyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate has a molecular weight of 358.42 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-3-(4-methylphenyl)sulfonyloxy-5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 24899891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).