[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] hexa-2,4-dienoate

C21H20O6S — CID 5233673

IUPAC[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OCC(=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H20O6S/c1-3-4-5-6-21(23)26-15-20(22)17-9-11-18(12-10-17)27-28(24,25)19-13-7-16(2)8-14-19/h3-14H,15H2,1-2H3
InChIKeyJCTZENWCZZBHSU-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.62
Rot. Bonds8

About [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] hexa-2,4-dienoate

[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] hexa-2,4-dienoate (PubChem CID 5233673) has the molecular formula C21H20O6S and a molecular weight of 400.45 g/mol. Its IUPAC name is [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] hexa-2,4-dienoate.

Molecular Properties

Compound Name[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] hexa-2,4-dienoate
PubChem CID5233673
Molecular FormulaC21H20O6S
Molecular Weight400.45 g/mol
Exact Mass400.10
IUPAC Name[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OCC(=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H20O6S/c1-3-4-5-6-21(23)26-15-20(22)17-9-11-18(12-10-17)27-28(24,25)19-13-7-16(2)8-14-19/h3-14H,15H2,1-2H3
InChIKeyJCTZENWCZZBHSU-UHFFFAOYSA-N
XLogP3.62
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 3719300
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 3833491
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate
CID 3827304
[2-(3-methoxyphenyl)-2-oxoethyl] hexa-2,4-dienoate
CID 3804002
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 40875970
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
N-ethylidenehydroxylamine;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 158855514
[4-[2,4-bis-(4-methylphenyl)sulfonyloxybenzoyl]phenyl] 4-methylbenzenesulfonate
CID 54269064
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] (2E,4E)-hexa-2,4-dienoate
CID 16525234
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
[4-(2-oxo-3-phenylpropanehydrazonoyl)phenyl] 4-methylbenzenesulfonate
CID 20845226
(4-methylphenyl) 4-[(4-acetylphenyl)carbamoylcarbamoylamino]benzenesulfonate
CID 156630507

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] hexa-2,4-dienoate?
The IUPAC name of [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] hexa-2,4-dienoate (CID 5233673) is [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] hexa-2,4-dienoate.
What is the SMILES notation for [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] hexa-2,4-dienoate?
The canonical SMILES for [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] hexa-2,4-dienoate is CC=CC=CC(=O)OCC(=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] hexa-2,4-dienoate?
The InChIKey is JCTZENWCZZBHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6S/c1-3-4-5-6-21(23)26-15-20(22)17-9-11-18(12-10-17)27-28(24,25)19-13-7-16(2)8-14-19/h3-14H,15H2,1-2H3.
What are the key properties of [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] hexa-2,4-dienoate?
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] hexa-2,4-dienoate has a molecular weight of 400.45 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] hexa-2,4-dienoate is sourced from PubChem (CID 5233673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).