diethyl 2-[(E)-3-[(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate

C17H23NO5S — CID 134879516

IUPACdiethyl 2-[(E)-3-[(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate
SMILES[H]N=[S@@](=O)(/C=C/CC(C(=O)OCC)C(=O)OCC)c1ccc(C)cc1
InChIInChI=1S/C17H23NO5S/c1-4-22-16(19)15(17(20)23-5-2)7-6-12-24(18,21)14-10-8-13(3)9-11-14/h6,8-12,15,18H,4-5,7H2,1-3H3/b12-6+/t24-/m1/s1
InChIKeyVHTFLTFMOPEYQG-LQVUNVMMSA-N
MW353.44 g/mol
LogP3.05
Rot. Bonds8

About diethyl 2-[(E)-3-[(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate

diethyl 2-[(E)-3-[(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate (PubChem CID 134879516) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is diethyl 2-[(E)-3-[(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-3-[(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate
PubChem CID134879516
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Namediethyl 2-[(E)-3-[(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate
SMILES[H]N=[S@@](=O)(/C=C/CC(C(=O)OCC)C(=O)OCC)c1ccc(C)cc1
InChIInChI=1S/C17H23NO5S/c1-4-22-16(19)15(17(20)23-5-2)7-6-12-24(18,21)14-10-8-13(3)9-11-14/h6,8-12,15,18H,4-5,7H2,1-3H3/b12-6+/t24-/m1/s1
InChIKeyVHTFLTFMOPEYQG-LQVUNVMMSA-N
XLogP3.05
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
Ethyl 2-tosylpropanoate
CID 10848678
diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 11279245
Diethyl (toluene-4-sulfonyl)malonate
CID 15887835
Ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoate
CID 58198697
Ethyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 14866793
Methyl 4-(p-toluene-sulphonyl)-butanoate
CID 21671020
Methyl 2-methyl-3-(4-methylbenzene-1-sulfonyl)propanoate
CID 43538266
diethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate
CID 10926913
diethyl 2-(2-iodoprop-2-enyl)-2-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate
CID 11145569
Ethyl 3-(4-methylphenyl)sulfinylpropanoate
CID 11322419
ethyl (1R,2S,3R)-2-methyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 12170679

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-3-[(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E)-3-[(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate (CID 134879516) is diethyl 2-[(E)-3-[(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-3-[(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-3-[(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate is [H]N=[S@@](=O)(/C=C/CC(C(=O)OCC)C(=O)OCC)c1ccc(C)cc1.
What is the InChIKey of diethyl 2-[(E)-3-[(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate?
The InChIKey is VHTFLTFMOPEYQG-LQVUNVMMSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-4-22-16(19)15(17(20)23-5-2)7-6-12-24(18,21)14-10-8-13(3)9-11-14/h6,8-12,15,18H,4-5,7H2,1-3H3/b12-6+/t24-/m1/s1.
What are the key properties of diethyl 2-[(E)-3-[(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate?
diethyl 2-[(E)-3-[(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate has a molecular weight of 353.44 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-3-[(4-methylphenyl)sulfonimidoyl]prop-2-enyl]propanedioate is sourced from PubChem (CID 134879516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).