ethyl 2-(2,4-dimethylphenyl)sulfonyloxy-2-methyl-3-oxobutanoate

C15H20O6S — CID 132531053

IUPACethyl 2-(2,4-dimethylphenyl)sulfonyloxy-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(OS(=O)(=O)c1ccc(C)cc1C)C(C)=O
InChIInChI=1S/C15H20O6S/c1-6-20-14(17)15(5,12(4)16)21-22(18,19)13-8-7-10(2)9-11(13)3/h7-9H,6H2,1-5H3
InChIKeyXVMDZERKVLNXQI-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.92
Rot. Bonds6

About ethyl 2-(2,4-dimethylphenyl)sulfonyloxy-2-methyl-3-oxobutanoate

ethyl 2-(2,4-dimethylphenyl)sulfonyloxy-2-methyl-3-oxobutanoate (PubChem CID 132531053) has the molecular formula C15H20O6S and a molecular weight of 328.39 g/mol. Its IUPAC name is ethyl 2-(2,4-dimethylphenyl)sulfonyloxy-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(2,4-dimethylphenyl)sulfonyloxy-2-methyl-3-oxobutanoate
PubChem CID132531053
Molecular FormulaC15H20O6S
Molecular Weight328.39 g/mol
Exact Mass328.10
IUPAC Nameethyl 2-(2,4-dimethylphenyl)sulfonyloxy-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(OS(=O)(=O)c1ccc(C)cc1C)C(C)=O
InChIInChI=1S/C15H20O6S/c1-6-20-14(17)15(5,12(4)16)21-22(18,19)13-8-7-10(2)9-11(13)3/h7-9H,6H2,1-5H3
InChIKeyXVMDZERKVLNXQI-UHFFFAOYSA-N
XLogP1.92
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl 1-(Tosyloxy)-3,6,9,12-tetraoxapentadecan-15-oate
CID 60146227
Tos-PEG4-t-butyl ester
CID 60146205
Ethyl (2S)-2-(((4-methylphenyl)sulfonyl)oxy)propanoate
CID 11043905
Iwhnycbsqrnzmv-pwsuyjocsa-
CID 15512758
methyl (R)-3-(p-toluenesulfonyloxy)butyrate
CID 10378536
Propanoic acid, 2-(((4-methylphenyl)sulfonyl)oxy)-, methyl ester
CID 11807357
Ethyl 2-(p-Toluenesulfonyloxy)acetate
CID 11821264
Ethyl (R)-2-(tosyloxy)propanoate
CID 12761561
Propanoic acid, 2-[[(4-methylphenyl)sulfonyl]oxy]-, methyl ester, (S)-
CID 12884152
t-Butyl (2s)-(p-tolylsulfonyloxy)propionate
CID 13563150
Butyl {[(4-methylphenyl)sulfonyl]oxy}acetate
CID 54464358
Tos-PEG3-t-butyl ester
CID 77078284

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-dimethylphenyl)sulfonyloxy-2-methyl-3-oxobutanoate?
The IUPAC name of ethyl 2-(2,4-dimethylphenyl)sulfonyloxy-2-methyl-3-oxobutanoate (CID 132531053) is ethyl 2-(2,4-dimethylphenyl)sulfonyloxy-2-methyl-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(2,4-dimethylphenyl)sulfonyloxy-2-methyl-3-oxobutanoate?
The canonical SMILES for ethyl 2-(2,4-dimethylphenyl)sulfonyloxy-2-methyl-3-oxobutanoate is CCOC(=O)C(C)(OS(=O)(=O)c1ccc(C)cc1C)C(C)=O.
What is the InChIKey of ethyl 2-(2,4-dimethylphenyl)sulfonyloxy-2-methyl-3-oxobutanoate?
The InChIKey is XVMDZERKVLNXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6S/c1-6-20-14(17)15(5,12(4)16)21-22(18,19)13-8-7-10(2)9-11(13)3/h7-9H,6H2,1-5H3.
What are the key properties of ethyl 2-(2,4-dimethylphenyl)sulfonyloxy-2-methyl-3-oxobutanoate?
ethyl 2-(2,4-dimethylphenyl)sulfonyloxy-2-methyl-3-oxobutanoate has a molecular weight of 328.39 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-dimethylphenyl)sulfonyloxy-2-methyl-3-oxobutanoate is sourced from PubChem (CID 132531053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).