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

C14H18O6S — CID 162400944

IUPACethyl (2S)-2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate
SMILESCCOC(=O)[C@@](C)(OS(=O)(=O)c1ccc(C)cc1)C(C)=O
InChIInChI=1S/C14H18O6S/c1-5-19-13(16)14(4,11(3)15)20-21(17,18)12-8-6-10(2)7-9-12/h6-9H,5H2,1-4H3/t14-/m0/s1
InChIKeyJNLQQRMNDAEEJW-AWEZNQCLSA-N
MW314.36 g/mol
LogP1.61
Rot. Bonds6

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

ethyl (2S)-2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate (PubChem CID 162400944) has the molecular formula C14H18O6S and a molecular weight of 314.36 g/mol. Its IUPAC name is ethyl (2S)-2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate
PubChem CID162400944
Molecular FormulaC14H18O6S
Molecular Weight314.36 g/mol
Exact Mass314.08
IUPAC Nameethyl (2S)-2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate
SMILESCCOC(=O)[C@@](C)(OS(=O)(=O)c1ccc(C)cc1)C(C)=O
InChIInChI=1S/C14H18O6S/c1-5-19-13(16)14(4,11(3)15)20-21(17,18)12-8-6-10(2)7-9-12/h6-9H,5H2,1-4H3/t14-/m0/s1
InChIKeyJNLQQRMNDAEEJW-AWEZNQCLSA-N
XLogP1.61
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 ≤ 51.61
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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Ethyl (2S)-2-(((4-methylphenyl)sulfonyl)oxy)propanoate
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Methyl [(4-methylbenzene-1-sulfonyl)oxy]acetate
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Methyl (4r,5s)-2,2-dimethyl-5-(4-methylphenyl-sulfonyloxymethyl)-1,3-dioxolane-4-carboxylate
CID 13195895
[(2S)-1-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate
CID 45257415
(3S)-2-Oxooxolan-3-yl 4-methylbenzene-1-sulfonate
CID 57980486
Ethyl 2-acetyl-4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate
CID 154714999
Iwhnycbsqrnzmv-pwsuyjocsa-
CID 15512758
2,4-Pentanedione, 3-[[(4-methylphenyl)sulfonyl]oxy]-
CID 9878550
methyl (R)-3-(p-toluenesulfonyloxy)butyrate
CID 10378536

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate?
The IUPAC name of ethyl (2S)-2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate (CID 162400944) is ethyl (2S)-2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate.
What is the SMILES notation for ethyl (2S)-2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate?
The canonical SMILES for ethyl (2S)-2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate is CCOC(=O)[C@@](C)(OS(=O)(=O)c1ccc(C)cc1)C(C)=O.
What is the InChIKey of ethyl (2S)-2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate?
The InChIKey is JNLQQRMNDAEEJW-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18O6S/c1-5-19-13(16)14(4,11(3)15)20-21(17,18)12-8-6-10(2)7-9-12/h6-9H,5H2,1-4H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate?
ethyl (2S)-2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate has a molecular weight of 314.36 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate is sourced from PubChem (CID 162400944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).