diethyl 2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedioate

C21H22O6S — CID 10525149

IUPACdiethyl 2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(CS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22O6S/c1-3-26-20(22)19(21(23)27-4-2)18(16-11-7-5-8-12-16)15-28(24,25)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3
InChIKeyXYNFYRHVWYFJLY-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.04
Rot. Bonds8

About diethyl 2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedioate

diethyl 2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedioate (PubChem CID 10525149) has the molecular formula C21H22O6S and a molecular weight of 402.47 g/mol. Its IUPAC name is diethyl 2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedioate
PubChem CID10525149
Molecular FormulaC21H22O6S
Molecular Weight402.47 g/mol
Exact Mass402.11
IUPAC Namediethyl 2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(CS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22O6S/c1-3-26-20(22)19(21(23)27-4-2)18(16-11-7-5-8-12-16)15-28(24,25)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3
InChIKeyXYNFYRHVWYFJLY-UHFFFAOYSA-N
XLogP3.04
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(4-phenylphenyl)sulfonylacetate
CID 13628775
[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate
CID 5358823
3-[4'-(2-Ethoxycarbonyl-ethanesulfonyl)-biphenyl-4-sulfonyl]-propionic acid ethyl ester
CID 3092021
methyl (E)-2-(benzenesulfonyl)-5-phenylpent-4-enoate
CID 10616427
Ethyl 2-(tosylmethyl)acrylate
CID 11011004
ethyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 11130893
methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-phenylprop-2-enoate
CID 11232775
methyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 11347182
Diethyl (toluene-4-sulfonyl)malonate
CID 15887835
ethyl (E)-2-(benzenesulfinyl)-3-phenylprop-2-enoate
CID 58159223
Methyl 2-(benzenesulfonylmethyl)-3-phenylprop-2-enoate
CID 162414930
2-[3-(trifluoromethyl)phenyl]sulfonylethyl (E)-3-phenylprop-2-enoate
CID 21583020

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedioate?
The IUPAC name of diethyl 2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedioate (CID 10525149) is diethyl 2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedioate.
What is the SMILES notation for diethyl 2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedioate?
The canonical SMILES for diethyl 2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C(CS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of diethyl 2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedioate?
The InChIKey is XYNFYRHVWYFJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6S/c1-3-26-20(22)19(21(23)27-4-2)18(16-11-7-5-8-12-16)15-28(24,25)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3.
What are the key properties of diethyl 2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedioate?
diethyl 2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedioate has a molecular weight of 402.47 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(benzenesulfonyl)-1-phenylethylidene]propanedioate is sourced from PubChem (CID 10525149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).