ethyl (2S)-2-(benzenesulfonyloxy)-2-methyl-3-oxobutanoate

C13H16O6S — CID 162401099

IUPACethyl (2S)-2-(benzenesulfonyloxy)-2-methyl-3-oxobutanoate
SMILESCCOC(=O)[C@@](C)(OS(=O)(=O)c1ccccc1)C(C)=O
InChIInChI=1S/C13H16O6S/c1-4-18-12(15)13(3,10(2)14)19-20(16,17)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3/t13-/m0/s1
InChIKeyAYGYMFJRCHCBDN-ZDUSSCGKSA-N
MW300.33 g/mol
LogP1.30
Rot. Bonds6

About ethyl (2S)-2-(benzenesulfonyloxy)-2-methyl-3-oxobutanoate

ethyl (2S)-2-(benzenesulfonyloxy)-2-methyl-3-oxobutanoate (PubChem CID 162401099) has the molecular formula C13H16O6S and a molecular weight of 300.33 g/mol. Its IUPAC name is ethyl (2S)-2-(benzenesulfonyloxy)-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(benzenesulfonyloxy)-2-methyl-3-oxobutanoate
PubChem CID162401099
Molecular FormulaC13H16O6S
Molecular Weight300.33 g/mol
Exact Mass300.07
IUPAC Nameethyl (2S)-2-(benzenesulfonyloxy)-2-methyl-3-oxobutanoate
SMILESCCOC(=O)[C@@](C)(OS(=O)(=O)c1ccccc1)C(C)=O
InChIInChI=1S/C13H16O6S/c1-4-18-12(15)13(3,10(2)14)19-20(16,17)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3/t13-/m0/s1
InChIKeyAYGYMFJRCHCBDN-ZDUSSCGKSA-N
XLogP1.30
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 51.30
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

t-Butyl (2s)-(p-tolylsulfonyloxy)propionate
CID 13563150
Ethyl 2-methyl-3-oxo-2-(tosyloxy)butanoate
CID 129900267
Methyl 2-(tosyloxy)butanoate
CID 14292727
Methyl 2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate
CID 24894387
Ethyl 2-(benzenesulfonyloxy)-2-methyl-3-oxobutanoate
CID 132531052
Ethyl 2-(2,4-dimethylphenyl)sulfonyloxy-2-methyl-3-oxobutanoate
CID 132531053
Ethyl 2-methyl-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyloxybutanoate
CID 132531054
Ethyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxobutanoate
CID 132531056
ethyl (2S)-2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate
CID 162400944
ethyl (2S)-2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxobutanoate
CID 162401100
Tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
Ethyl 2-(benzenesulfonyloxy)propanoate
CID 12761543

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(benzenesulfonyloxy)-2-methyl-3-oxobutanoate?
The IUPAC name of ethyl (2S)-2-(benzenesulfonyloxy)-2-methyl-3-oxobutanoate (CID 162401099) is ethyl (2S)-2-(benzenesulfonyloxy)-2-methyl-3-oxobutanoate.
What is the SMILES notation for ethyl (2S)-2-(benzenesulfonyloxy)-2-methyl-3-oxobutanoate?
The canonical SMILES for ethyl (2S)-2-(benzenesulfonyloxy)-2-methyl-3-oxobutanoate is CCOC(=O)[C@@](C)(OS(=O)(=O)c1ccccc1)C(C)=O.
What is the InChIKey of ethyl (2S)-2-(benzenesulfonyloxy)-2-methyl-3-oxobutanoate?
The InChIKey is AYGYMFJRCHCBDN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16O6S/c1-4-18-12(15)13(3,10(2)14)19-20(16,17)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl (2S)-2-(benzenesulfonyloxy)-2-methyl-3-oxobutanoate?
ethyl (2S)-2-(benzenesulfonyloxy)-2-methyl-3-oxobutanoate has a molecular weight of 300.33 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(benzenesulfonyloxy)-2-methyl-3-oxobutanoate is sourced from PubChem (CID 162401099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).