diethyl 2-[(E)-2-(benzenesulfonyl)but-2-enyl]propanedioate

C17H22O6S — CID 10066715

IUPACdiethyl 2-[(E)-2-(benzenesulfonyl)but-2-enyl]propanedioate
SMILESC/C=C(\CC(C(=O)OCC)C(=O)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H22O6S/c1-4-13(24(20,21)14-10-8-7-9-11-14)12-15(16(18)22-5-2)17(19)23-6-3/h4,7-11,15H,5-6,12H2,1-3H3/b13-4+
InChIKeyCKVOMIGHJJNSCM-YIXHJXPBSA-N
MW354.42 g/mol
LogP2.50
Rot. Bonds8

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

diethyl 2-[(E)-2-(benzenesulfonyl)but-2-enyl]propanedioate (PubChem CID 10066715) has the molecular formula C17H22O6S and a molecular weight of 354.42 g/mol. Its IUPAC name is diethyl 2-[(E)-2-(benzenesulfonyl)but-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-2-(benzenesulfonyl)but-2-enyl]propanedioate
PubChem CID10066715
Molecular FormulaC17H22O6S
Molecular Weight354.42 g/mol
Exact Mass354.11
IUPAC Namediethyl 2-[(E)-2-(benzenesulfonyl)but-2-enyl]propanedioate
SMILESC/C=C(\CC(C(=O)OCC)C(=O)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H22O6S/c1-4-13(24(20,21)14-10-8-7-9-11-14)12-15(16(18)22-5-2)17(19)23-6-3/h4,7-11,15H,5-6,12H2,1-3H3/b13-4+
InChIKeyCKVOMIGHJJNSCM-YIXHJXPBSA-N
XLogP2.50
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
trans-tert-butyl (1S,2R)-2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate
CID 10924568
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
cis-ethyl (1R,2R)-2-[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013127
cis-ethyl (1R,2R)-2-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]cyclopropane-1-carboxylate
CID 135013128

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-2-(benzenesulfonyl)but-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E)-2-(benzenesulfonyl)but-2-enyl]propanedioate (CID 10066715) is diethyl 2-[(E)-2-(benzenesulfonyl)but-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-2-(benzenesulfonyl)but-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-2-(benzenesulfonyl)but-2-enyl]propanedioate is C/C=C(\CC(C(=O)OCC)C(=O)OCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of diethyl 2-[(E)-2-(benzenesulfonyl)but-2-enyl]propanedioate?
The InChIKey is CKVOMIGHJJNSCM-YIXHJXPBSA-N. The full InChI is InChI=1S/C17H22O6S/c1-4-13(24(20,21)14-10-8-7-9-11-14)12-15(16(18)22-5-2)17(19)23-6-3/h4,7-11,15H,5-6,12H2,1-3H3/b13-4+.
What are the key properties of diethyl 2-[(E)-2-(benzenesulfonyl)but-2-enyl]propanedioate?
diethyl 2-[(E)-2-(benzenesulfonyl)but-2-enyl]propanedioate has a molecular weight of 354.42 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-2-(benzenesulfonyl)but-2-enyl]propanedioate is sourced from PubChem (CID 10066715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).