ethyl 2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylsulfonyloxyacetate

C20H22O6S — CID 138969418

IUPACethyl 2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylsulfonyloxyacetate
SMILESCCOC(=O)C(OS(C)(=O)=O)c1ccccc1/C=C\c1ccc(OC)cc1
InChIInChI=1S/C20H22O6S/c1-4-25-20(21)19(26-27(3,22)23)18-8-6-5-7-16(18)12-9-15-10-13-17(24-2)14-11-15/h5-14,19H,4H2,1-3H3/b12-9-
InChIKeyDIXFRKNGWAQZQF-XFXZXTDPSA-N
MW390.46 g/mol
LogP3.45
Rot. Bonds8

About ethyl 2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylsulfonyloxyacetate

ethyl 2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylsulfonyloxyacetate (PubChem CID 138969418) has the molecular formula C20H22O6S and a molecular weight of 390.46 g/mol. Its IUPAC name is ethyl 2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylsulfonyloxyacetate.

Molecular Properties

Compound Nameethyl 2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylsulfonyloxyacetate
PubChem CID138969418
Molecular FormulaC20H22O6S
Molecular Weight390.46 g/mol
Exact Mass390.11
IUPAC Nameethyl 2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylsulfonyloxyacetate
SMILESCCOC(=O)C(OS(C)(=O)=O)c1ccccc1/C=C\c1ccc(OC)cc1
InChIInChI=1S/C20H22O6S/c1-4-25-20(21)19(26-27(3,22)23)18-8-6-5-7-16(18)12-9-15-10-13-17(24-2)14-11-15/h5-14,19H,4H2,1-3H3/b12-9-
InChIKeyDIXFRKNGWAQZQF-XFXZXTDPSA-N
XLogP3.45
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylsulfonyloxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylsulfonyloxyacetate?
The IUPAC name of ethyl 2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylsulfonyloxyacetate (CID 138969418) is ethyl 2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylsulfonyloxyacetate.
What is the SMILES notation for ethyl 2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylsulfonyloxyacetate?
The canonical SMILES for ethyl 2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylsulfonyloxyacetate is CCOC(=O)C(OS(C)(=O)=O)c1ccccc1/C=C\c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylsulfonyloxyacetate?
The InChIKey is DIXFRKNGWAQZQF-XFXZXTDPSA-N. The full InChI is InChI=1S/C20H22O6S/c1-4-25-20(21)19(26-27(3,22)23)18-8-6-5-7-16(18)12-9-15-10-13-17(24-2)14-11-15/h5-14,19H,4H2,1-3H3/b12-9-.
What are the key properties of ethyl 2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylsulfonyloxyacetate?
ethyl 2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylsulfonyloxyacetate has a molecular weight of 390.46 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylsulfonyloxyacetate is sourced from PubChem (CID 138969418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).