methyl (2Z,4E)-2-(benzenesulfonylmethyl)-5-phenylpenta-2,4-dienoate

C19H18O4S — CID 102175214

IUPACmethyl (2Z,4E)-2-(benzenesulfonylmethyl)-5-phenylpenta-2,4-dienoate
SMILESCOC(=O)/C(=C/C=C/c1ccccc1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H18O4S/c1-23-19(20)17(12-8-11-16-9-4-2-5-10-16)15-24(21,22)18-13-6-3-7-14-18/h2-14H,15H2,1H3/b11-8+,17-12+
InChIKeyIASMGQJRHNXPAO-OENGIGCFSA-N
MW342.42 g/mol
LogP3.27
Rot. Bonds6

About methyl (2Z,4E)-2-(benzenesulfonylmethyl)-5-phenylpenta-2,4-dienoate

methyl (2Z,4E)-2-(benzenesulfonylmethyl)-5-phenylpenta-2,4-dienoate (PubChem CID 102175214) has the molecular formula C19H18O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl (2Z,4E)-2-(benzenesulfonylmethyl)-5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-2-(benzenesulfonylmethyl)-5-phenylpenta-2,4-dienoate
PubChem CID102175214
Molecular FormulaC19H18O4S
Molecular Weight342.42 g/mol
Exact Mass342.09
IUPAC Namemethyl (2Z,4E)-2-(benzenesulfonylmethyl)-5-phenylpenta-2,4-dienoate
SMILESCOC(=O)/C(=C/C=C/c1ccccc1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H18O4S/c1-23-19(20)17(12-8-11-16-9-4-2-5-10-16)15-24(21,22)18-13-6-3-7-14-18/h2-14H,15H2,1H3/b11-8+,17-12+
InChIKeyIASMGQJRHNXPAO-OENGIGCFSA-N
XLogP3.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.27
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 891523
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CID 832397
methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate
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Ethyl 2-((phenylsulfonyl)methyl)acrylate
CID 361163
Methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 759357
Methyl 2,5-dihydro-4-[[(4-methylphenyl)sulfonyl]oxy]-3-thiophenecarboxylate
CID 2820768
[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate
CID 5358823
(E)-5-(benzenesulfonyl)-1-phenylpent-1-en-3-one
CID 12842176
butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 15111999
2-(benzenesulfonyl)ethyl (E)-oct-2-enoate
CID 44377391
tert-butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 49843703

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-2-(benzenesulfonylmethyl)-5-phenylpenta-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-2-(benzenesulfonylmethyl)-5-phenylpenta-2,4-dienoate (CID 102175214) is methyl (2Z,4E)-2-(benzenesulfonylmethyl)-5-phenylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-2-(benzenesulfonylmethyl)-5-phenylpenta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-2-(benzenesulfonylmethyl)-5-phenylpenta-2,4-dienoate is COC(=O)/C(=C/C=C/c1ccccc1)CS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2Z,4E)-2-(benzenesulfonylmethyl)-5-phenylpenta-2,4-dienoate?
The InChIKey is IASMGQJRHNXPAO-OENGIGCFSA-N. The full InChI is InChI=1S/C19H18O4S/c1-23-19(20)17(12-8-11-16-9-4-2-5-10-16)15-24(21,22)18-13-6-3-7-14-18/h2-14H,15H2,1H3/b11-8+,17-12+.
What are the key properties of methyl (2Z,4E)-2-(benzenesulfonylmethyl)-5-phenylpenta-2,4-dienoate?
methyl (2Z,4E)-2-(benzenesulfonylmethyl)-5-phenylpenta-2,4-dienoate has a molecular weight of 342.42 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-2-(benzenesulfonylmethyl)-5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 102175214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).