diethyl 2-(4-methylphenyl)sulfonylpropanedioate

C14H18O6S — CID 15887835

IUPACdiethyl 2-(4-methylphenyl)sulfonylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O6S/c1-4-19-13(15)12(14(16)20-5-2)21(17,18)11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3
InChIKeySDTIQQQSLNZSOD-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.26
Rot. Bonds6

About diethyl 2-(4-methylphenyl)sulfonylpropanedioate

diethyl 2-(4-methylphenyl)sulfonylpropanedioate (PubChem CID 15887835) has the molecular formula C14H18O6S and a molecular weight of 314.36 g/mol. Its IUPAC name is diethyl 2-(4-methylphenyl)sulfonylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(4-methylphenyl)sulfonylpropanedioate
PubChem CID15887835
Molecular FormulaC14H18O6S
Molecular Weight314.36 g/mol
Exact Mass314.08
IUPAC Namediethyl 2-(4-methylphenyl)sulfonylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O6S/c1-4-19-13(15)12(14(16)20-5-2)21(17,18)11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3
InChIKeySDTIQQQSLNZSOD-UHFFFAOYSA-N
XLogP1.26
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.26
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

(4-Tolylsulphonyl)acetic acid
CID 77538
Methyl (4-methylbenzene-1-sulfonyl)acetate
CID 39660
3-(4-Methylbenzenesulfonyl)propanoic acid
CID 780814
4-(4-Methylphenyl)sulfonyl-4-oxanecarboxylic acid methyl ester
CID 3239604
3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
Ethyl 2-(4-phenylphenyl)sulfonylacetate
CID 13628775
Methyl 3-[(4-methylphenyl)sulfonyl]acrylate
CID 832397
Propanoic acid, 3-((4-methylphenyl)sulfonyl)-2-oxo-, ethyl ester
CID 3042011
methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 14112892
Ethyl 2-phenylmethanesulfonylacetate
CID 13896876
Acetic acid, (p-tolylsulfonyl)-, ethyl ester
CID 76102
Methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 759357

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-methylphenyl)sulfonylpropanedioate?
The IUPAC name of diethyl 2-(4-methylphenyl)sulfonylpropanedioate (CID 15887835) is diethyl 2-(4-methylphenyl)sulfonylpropanedioate.
What is the SMILES notation for diethyl 2-(4-methylphenyl)sulfonylpropanedioate?
The canonical SMILES for diethyl 2-(4-methylphenyl)sulfonylpropanedioate is CCOC(=O)C(C(=O)OCC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of diethyl 2-(4-methylphenyl)sulfonylpropanedioate?
The InChIKey is SDTIQQQSLNZSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6S/c1-4-19-13(15)12(14(16)20-5-2)21(17,18)11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(4-methylphenyl)sulfonylpropanedioate?
diethyl 2-(4-methylphenyl)sulfonylpropanedioate has a molecular weight of 314.36 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-methylphenyl)sulfonylpropanedioate is sourced from PubChem (CID 15887835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).