methyl 2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate

C12H14O6S — CID 24894387

IUPACmethyl 2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate
SMILESCOC(=O)C(OS(=O)(=O)c1ccc(C)cc1)C(C)=O
InChIInChI=1S/C12H14O6S/c1-8-4-6-10(7-5-8)19(15,16)18-11(9(2)13)12(14)17-3/h4-7,11H,1-3H3
InChIKeyADSUTZZLKZGTNK-UHFFFAOYSA-N
MW286.31 g/mol
LogP0.83
Rot. Bonds5

About methyl 2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate

methyl 2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate (PubChem CID 24894387) has the molecular formula C12H14O6S and a molecular weight of 286.31 g/mol. Its IUPAC name is methyl 2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate
PubChem CID24894387
Molecular FormulaC12H14O6S
Molecular Weight286.31 g/mol
Exact Mass286.05
IUPAC Namemethyl 2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate
SMILESCOC(=O)C(OS(=O)(=O)c1ccc(C)cc1)C(C)=O
InChIInChI=1S/C12H14O6S/c1-8-4-6-10(7-5-8)19(15,16)18-11(9(2)13)12(14)17-3/h4-7,11H,1-3H3
InChIKeyADSUTZZLKZGTNK-UHFFFAOYSA-N
XLogP0.83
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.83
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

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CID 226266
(S)-(5-Oxotetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 2724793
(R)-(-)-Dihydro-5-(p-tolylsulfonyloxymethyl)-2(3H)-furanone
CID 7021461
tert-Butyl 1-(Tosyloxy)-3,6,9,12-tetraoxapentadecan-15-oate
CID 60146227
1-[(4-Methylbenzenesulfonyl)oxy]propan-2-one
CID 12249297
Tos-PEG4-t-butyl ester
CID 60146205
Ethyl (2S)-2-(((4-methylphenyl)sulfonyl)oxy)propanoate
CID 11043905
Methyl [(4-methylbenzene-1-sulfonyl)oxy]acetate
CID 309415
(S)-2-(Toluene-4-sulfonyloxy)-propionic acid
CID 12761562
Methyl (4r,5s)-2,2-dimethyl-5-(4-methylphenyl-sulfonyloxymethyl)-1,3-dioxolane-4-carboxylate
CID 13195895
(3-Methoxy-2-oxopropyl) 4-methylbenzenesulfonate
CID 15889793
[(2S)-1-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate
CID 45257415

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate?
The IUPAC name of methyl 2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate (CID 24894387) is methyl 2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate.
What is the SMILES notation for methyl 2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate?
The canonical SMILES for methyl 2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate is COC(=O)C(OS(=O)(=O)c1ccc(C)cc1)C(C)=O.
What is the InChIKey of methyl 2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate?
The InChIKey is ADSUTZZLKZGTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6S/c1-8-4-6-10(7-5-8)19(15,16)18-11(9(2)13)12(14)17-3/h4-7,11H,1-3H3.
What are the key properties of methyl 2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate?
methyl 2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate has a molecular weight of 286.31 g/mol, XLogP of 0.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate is sourced from PubChem (CID 24894387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).