methyl 2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylacetate

C14H18O5S — CID 64636533

IUPACmethyl 2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)CC(=O)c1cc(C)c(C)cc1C
InChIInChI=1S/C14H18O5S/c1-9-5-11(3)12(6-10(9)2)13(15)7-20(17,18)8-14(16)19-4/h5-6H,7-8H2,1-4H3
InChIKeyAQKCFXDJZIRSGV-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.38
Rot. Bonds5

About methyl 2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylacetate

methyl 2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylacetate (PubChem CID 64636533) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylacetate
PubChem CID64636533
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Namemethyl 2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)CC(=O)c1cc(C)c(C)cc1C
InChIInChI=1S/C14H18O5S/c1-9-5-11(3)12(6-10(9)2)13(15)7-20(17,18)8-14(16)19-4/h5-6H,7-8H2,1-4H3
InChIKeyAQKCFXDJZIRSGV-UHFFFAOYSA-N
XLogP1.38
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylpropanoate
CID 64636715
methyl 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfonylpropanoate
CID 64637102
methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate
CID 116919180
1-(2,4,5-trimethylphenyl)butan-1-one
CID 55269935
3-amino-1-(2,4,5-trimethylphenyl)propan-1-one
CID 82281454
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(benzenesulfonamido)propanoate
CID 7909281
1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione
CID 144612381
3-sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
CID 116830773
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,3-dione
CID 94262228
N-methyl-2-[methyl-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]amino]acetamide
CID 60680858
2-[methyl(propan-2-yl)amino]-1-(2,4,5-trimethylphenyl)ethanone
CID 43219755
1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione
CID 116919445

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylacetate?
The IUPAC name of methyl 2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylacetate (CID 64636533) is methyl 2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylacetate.
What is the SMILES notation for methyl 2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylacetate?
The canonical SMILES for methyl 2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylacetate is COC(=O)CS(=O)(=O)CC(=O)c1cc(C)c(C)cc1C.
What is the InChIKey of methyl 2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylacetate?
The InChIKey is AQKCFXDJZIRSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-9-5-11(3)12(6-10(9)2)13(15)7-20(17,18)8-14(16)19-4/h5-6H,7-8H2,1-4H3.
What are the key properties of methyl 2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylacetate?
methyl 2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylacetate has a molecular weight of 298.36 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylacetate is sourced from PubChem (CID 64636533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).