diethyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate

C20H30O6S — CID 141352325

IUPACdiethyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate
SMILESCCOC(=O)C(C)(CCCCCS(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C20H30O6S/c1-5-25-18(21)20(4,19(22)26-6-2)14-8-7-9-15-27(23,24)17-12-10-16(3)11-13-17/h10-13H,5-9,14-15H2,1-4H3
InChIKeyCXLCJPJLBXNOMC-UHFFFAOYSA-N
MW398.52 g/mol
LogP3.46
Rot. Bonds11

About diethyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate

diethyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate (PubChem CID 141352325) has the molecular formula C20H30O6S and a molecular weight of 398.52 g/mol. Its IUPAC name is diethyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate
PubChem CID141352325
Molecular FormulaC20H30O6S
Molecular Weight398.52 g/mol
Exact Mass398.18
IUPAC Namediethyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate
SMILESCCOC(=O)C(C)(CCCCCS(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C20H30O6S/c1-5-25-18(21)20(4,19(22)26-6-2)14-8-7-9-15-27(23,24)17-12-10-16(3)11-13-17/h10-13H,5-9,14-15H2,1-4H3
InChIKeyCXLCJPJLBXNOMC-UHFFFAOYSA-N
XLogP3.46
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
[(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropyl] acetate
CID 154713336
Ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
CID 164675596
Diethyl 2-{[(3-methoxy-3-oxopropyl)sulfanyl](phenyl)methyl}malonate
CID 129839748
diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylsulfanylphenyl)methyl]propanedioate
CID 135073653
Ethyl 3-(4-methylsulfonylphenyl)propanoate
CID 11849413
Ethyl 4-(methylsulfonyl)phenylacetate
CID 12238955
Methyl 5-(4-methylphenyl)sulfonyl-5-methylsulfanyl-2-oxocyclohexane-1-carboxylate
CID 13554634
Diethyl (toluene-4-sulfonyl)malonate
CID 15887835
Methyl 3-(4-methanesulfonylphenyl)propanoate
CID 70826340
Diethyl 8-cyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate
CID 155294418
Ethyl 2-((4-methylphenyl)sulfonyl)cyclopentanecarboxylate
CID 382191

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate?
The IUPAC name of diethyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate (CID 141352325) is diethyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate?
The canonical SMILES for diethyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate is CCOC(=O)C(C)(CCCCCS(=O)(=O)c1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate?
The InChIKey is CXLCJPJLBXNOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6S/c1-5-25-18(21)20(4,19(22)26-6-2)14-8-7-9-15-27(23,24)17-12-10-16(3)11-13-17/h10-13H,5-9,14-15H2,1-4H3.
What are the key properties of diethyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate?
diethyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate has a molecular weight of 398.52 g/mol, XLogP of 3.46, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate is sourced from PubChem (CID 141352325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).