[3-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenyl] ethanesulfonate

C19H18O4S — CID 56840646

IUPAC[3-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(/C=C/C(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C19H18O4S/c1-2-24(21,22)23-19-10-6-9-17(15-19)12-14-18(20)13-11-16-7-4-3-5-8-16/h3-15H,2H2,1H3/b13-11+,14-12+
InChIKeyZSGSIUNUWOXZOY-PHEQNACWSA-N
MW342.42 g/mol
LogP3.71
Rot. Bonds7

About [3-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenyl] ethanesulfonate

[3-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenyl] ethanesulfonate (PubChem CID 56840646) has the molecular formula C19H18O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is [3-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenyl] ethanesulfonate
PubChem CID56840646
Molecular FormulaC19H18O4S
Molecular Weight342.42 g/mol
Exact Mass342.09
IUPAC Name[3-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(/C=C/C(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C19H18O4S/c1-2-24(21,22)23-19-10-6-9-17(15-19)12-14-18(20)13-11-16-7-4-3-5-8-16/h3-15H,2H2,1H3/b13-11+,14-12+
InChIKeyZSGSIUNUWOXZOY-PHEQNACWSA-N
XLogP3.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[(1E,4E)-5-[3-(benzenesulfonyloxy)phenyl]-3-oxopenta-1,4-dienyl]phenyl] benzenesulfonate
CID 56837398
[3-[[3-phenylprop-2-enoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate
CID 4061044
(1Z,4E,6Z)-1-(3-methoxyphenyl)-7-phenylhepta-1,4,6-trien-3-one
CID 92522947
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one
CID 77385934
[3-[(1Z,4Z)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 92532658
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356080
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356079
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372
(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077

Frequently Asked Questions

What is the IUPAC name of [3-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenyl] ethanesulfonate (CID 56840646) is [3-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1cccc(/C=C/C(=O)/C=C/c2ccccc2)c1.
What is the InChIKey of [3-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenyl] ethanesulfonate?
The InChIKey is ZSGSIUNUWOXZOY-PHEQNACWSA-N. The full InChI is InChI=1S/C19H18O4S/c1-2-24(21,22)23-19-10-6-9-17(15-19)12-14-18(20)13-11-16-7-4-3-5-8-16/h3-15H,2H2,1H3/b13-11+,14-12+.
What are the key properties of [3-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenyl] ethanesulfonate?
[3-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenyl] ethanesulfonate has a molecular weight of 342.42 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1E,4E)-3-oxo-5-phenylpenta-1,4-dienyl]phenyl] ethanesulfonate is sourced from PubChem (CID 56840646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).