[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3,4-dimethoxybenzoate

C24H22O8S — CID 3719300

IUPAC[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1OC
InChIInChI=1S/C24H22O8S/c1-16-4-11-20(12-5-16)33(27,28)32-19-9-6-17(7-10-19)21(25)15-31-24(26)18-8-13-22(29-2)23(14-18)30-3/h4-14H,15H2,1-3H3
InChIKeyFRFQODNQUUGTTQ-UHFFFAOYSA-N
MW470.50 g/mol
LogP3.82
Rot. Bonds9

About [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3,4-dimethoxybenzoate

[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3,4-dimethoxybenzoate (PubChem CID 3719300) has the molecular formula C24H22O8S and a molecular weight of 470.50 g/mol. Its IUPAC name is [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3,4-dimethoxybenzoate
PubChem CID3719300
Molecular FormulaC24H22O8S
Molecular Weight470.50 g/mol
Exact Mass470.10
IUPAC Name[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1OC
InChIInChI=1S/C24H22O8S/c1-16-4-11-20(12-5-16)33(27,28)32-19-9-6-17(7-10-19)21(25)15-31-24(26)18-8-13-22(29-2)23(14-18)30-3/h4-14H,15H2,1-3H3
InChIKeyFRFQODNQUUGTTQ-UHFFFAOYSA-N
XLogP3.82
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 16514939
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 2510229
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2543120
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dimethoxybenzoate
CID 2645986
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849220
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678570
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] hexa-2,4-dienoate
CID 5233673
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 3833491
[2-(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-nitrobenzoate
CID 31805255
[2-(4-methoxyphenyl)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991637
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612428

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3,4-dimethoxybenzoate?
The IUPAC name of [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3,4-dimethoxybenzoate (CID 3719300) is [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1OC.
What is the InChIKey of [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3,4-dimethoxybenzoate?
The InChIKey is FRFQODNQUUGTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O8S/c1-16-4-11-20(12-5-16)33(27,28)32-19-9-6-17(7-10-19)21(25)15-31-24(26)18-8-13-22(29-2)23(14-18)30-3/h4-14H,15H2,1-3H3.
What are the key properties of [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3,4-dimethoxybenzoate?
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3,4-dimethoxybenzoate has a molecular weight of 470.50 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 3719300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).