diethyl 2-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]propanedioate

C17H22O6S2 — CID 10992676

IUPACdiethyl 2-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]propanedioate
SMILESCCOC(=O)C(/C=C(\SC)S(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C17H22O6S2/c1-5-22-16(18)14(17(19)23-6-2)11-15(24-4)25(20,21)13-9-7-12(3)8-10-13/h7-11,14H,5-6H2,1-4H3/b15-11+
InChIKeyIMYFKLYXHYCXSM-RVDMUPIBSA-N
MW386.49 g/mol
LogP2.72
Rot. Bonds8

About diethyl 2-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]propanedioate

diethyl 2-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]propanedioate (PubChem CID 10992676) has the molecular formula C17H22O6S2 and a molecular weight of 386.49 g/mol. Its IUPAC name is diethyl 2-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]propanedioate
PubChem CID10992676
Molecular FormulaC17H22O6S2
Molecular Weight386.49 g/mol
Exact Mass386.09
IUPAC Namediethyl 2-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]propanedioate
SMILESCCOC(=O)C(/C=C(\SC)S(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C17H22O6S2/c1-5-22-16(18)14(17(19)23-6-2)11-15(24-4)25(20,21)13-9-7-12(3)8-10-13/h7-11,14H,5-6H2,1-4H3/b15-11+
InChIKeyIMYFKLYXHYCXSM-RVDMUPIBSA-N
XLogP2.72
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
ethyl 3-(4-methylphenyl)sulfonylbutanoate
CID 54941265
ethyl N-methyl-N-(4-methylphenyl)sulfonylcarbamate
CID 12963006
ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 59033490
(2S)-4-(4-methylphenyl)sulfonylnona-3,5-dien-2-ol
CID 71367584
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-trimethylsilyloxyacetate
CID 101187677
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117
ethyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 11230550
ethyl 2-fluoro-2-(4-methylphenyl)acetate
CID 15712195
(3-methyl-2-oxohexyl) 4-methylbenzenesulfonate
CID 12821620

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]propanedioate?
The IUPAC name of diethyl 2-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]propanedioate (CID 10992676) is diethyl 2-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]propanedioate is CCOC(=O)C(/C=C(\SC)S(=O)(=O)c1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]propanedioate?
The InChIKey is IMYFKLYXHYCXSM-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H22O6S2/c1-5-22-16(18)14(17(19)23-6-2)11-15(24-4)25(20,21)13-9-7-12(3)8-10-13/h7-11,14H,5-6H2,1-4H3/b15-11+.
What are the key properties of diethyl 2-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]propanedioate?
diethyl 2-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]propanedioate has a molecular weight of 386.49 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]propanedioate is sourced from PubChem (CID 10992676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).