methyl 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylpropanoate

C15H20O5S — CID 64636715

IUPACmethyl 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)CC(=O)c1cc(C)c(C)cc1C
InChIInChI=1S/C15H20O5S/c1-10-7-12(3)13(8-11(10)2)14(16)9-21(18,19)6-5-15(17)20-4/h7-8H,5-6,9H2,1-4H3
InChIKeySIEZOLUOBIGGQX-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.77
Rot. Bonds6

About methyl 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylpropanoate

methyl 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylpropanoate (PubChem CID 64636715) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylpropanoate
PubChem CID64636715
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Namemethyl 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)CC(=O)c1cc(C)c(C)cc1C
InChIInChI=1S/C15H20O5S/c1-10-7-12(3)13(8-11(10)2)14(16)9-21(18,19)6-5-15(17)20-4/h7-8H,5-6,9H2,1-4H3
InChIKeySIEZOLUOBIGGQX-UHFFFAOYSA-N
XLogP1.77
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylacetate
CID 64636533
methyl 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfonylpropanoate
CID 64637102
methyl 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfonylpropanoate
CID 64637478
methyl 3-[2-(4-cyanophenyl)-2-oxoethyl]sulfonylpropanoate
CID 64636340
methyl 3-ethylsulfonylpropanoate
CID 19377555
methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate
CID 116919180
1-(2,4,5-trimethylphenyl)butan-1-one
CID 55269935
methyl 3-[3-(3-methoxy-3-oxopropyl)sulfonylpropylsulfonyl]propanoate
CID 102249368
ethyl 4-(3-methoxy-3-oxopropyl)sulfonyl-3-oxobutanoate
CID 64636908
methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
CID 116686629
3-amino-1-(2,4,5-trimethylphenyl)propan-1-one
CID 82281454
5-[(3-methoxy-3-oxopropyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid
CID 43621018

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylpropanoate?
The IUPAC name of methyl 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylpropanoate (CID 64636715) is methyl 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylpropanoate is COC(=O)CCS(=O)(=O)CC(=O)c1cc(C)c(C)cc1C.
What is the InChIKey of methyl 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylpropanoate?
The InChIKey is SIEZOLUOBIGGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-10-7-12(3)13(8-11(10)2)14(16)9-21(18,19)6-5-15(17)20-4/h7-8H,5-6,9H2,1-4H3.
What are the key properties of methyl 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylpropanoate?
methyl 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylpropanoate has a molecular weight of 312.39 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylpropanoate is sourced from PubChem (CID 64636715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).