diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate

C16H20O6S — CID 11279245

IUPACdiethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/S(=O)(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C16H20O6S/c1-3-21-15(17)14(16(18)22-4-2)11-8-12-23(19,20)13-9-6-5-7-10-13/h5-10,12,14H,3-4,11H2,1-2H3/b12-8+
InChIKeyHVYPJBDUCMRBFG-XYOKQWHBSA-N
MW340.40 g/mol
LogP2.11
Rot. Bonds8

About diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate

diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate (PubChem CID 11279245) has the molecular formula C16H20O6S and a molecular weight of 340.40 g/mol. Its IUPAC name is diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
PubChem CID11279245
Molecular FormulaC16H20O6S
Molecular Weight340.40 g/mol
Exact Mass340.10
IUPAC Namediethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/S(=O)(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C16H20O6S/c1-3-21-15(17)14(16(18)22-4-2)11-8-12-23(19,20)13-9-6-5-7-10-13/h5-10,12,14H,3-4,11H2,1-2H3/b12-8+
InChIKeyHVYPJBDUCMRBFG-XYOKQWHBSA-N
XLogP2.11
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate with MolForge

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

Launch Full Analysis

Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
Ethyl 2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate
CID 135063084
Ethyl 2-(benzenesulfonyl)propanoate
CID 10728867
Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(2-bromoallyl)propanedioate
CID 394473
Ethyl 3-(phenylsulfonyl)propanoate
CID 14936371
cis-ethyl (1S,2S)-2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate
CID 101902638
trans-ethyl (1S,2R)-2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate
CID 101902640
ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate
CID 102084436
trans-ethyl (1R,2R)-2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate
CID 102590881

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate (CID 11279245) is diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate is CCOC(=O)C(C/C=C/S(=O)(=O)c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate?
The InChIKey is HVYPJBDUCMRBFG-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H20O6S/c1-3-21-15(17)14(16(18)22-4-2)11-8-12-23(19,20)13-9-6-5-7-10-13/h5-10,12,14H,3-4,11H2,1-2H3/b12-8+.
What are the key properties of diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate?
diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate has a molecular weight of 340.40 g/mol, XLogP of 2.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate is sourced from PubChem (CID 11279245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).