methyl 3-(4-chlorophenyl)-2-methyl-2-(methylsulfonyloxymethyl)-3-oxopropanoate

C13H15ClO6S — CID 19852270

IUPACmethyl 3-(4-chlorophenyl)-2-methyl-2-(methylsulfonyloxymethyl)-3-oxopropanoate
SMILESCOC(=O)C(C)(COS(C)(=O)=O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO6S/c1-13(12(16)19-2,8-20-21(3,17)18)11(15)9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3
InChIKeyKHEWWYQEJZOHIT-UHFFFAOYSA-N
MW334.78 g/mol
LogP1.68
Rot. Bonds6

About methyl 3-(4-chlorophenyl)-2-methyl-2-(methylsulfonyloxymethyl)-3-oxopropanoate

methyl 3-(4-chlorophenyl)-2-methyl-2-(methylsulfonyloxymethyl)-3-oxopropanoate (PubChem CID 19852270) has the molecular formula C13H15ClO6S and a molecular weight of 334.78 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-2-methyl-2-(methylsulfonyloxymethyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-2-methyl-2-(methylsulfonyloxymethyl)-3-oxopropanoate
PubChem CID19852270
Molecular FormulaC13H15ClO6S
Molecular Weight334.78 g/mol
Exact Mass334.03
IUPAC Namemethyl 3-(4-chlorophenyl)-2-methyl-2-(methylsulfonyloxymethyl)-3-oxopropanoate
SMILESCOC(=O)C(C)(COS(C)(=O)=O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO6S/c1-13(12(16)19-2,8-20-21(3,17)18)11(15)9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3
InChIKeyKHEWWYQEJZOHIT-UHFFFAOYSA-N
XLogP1.68
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 51.68
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

dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate
CID 66921686
[2-(4-chlorophenyl)-2-oxoethyl] methanesulfonate
CID 71560088
dimethyl 2,2-bis[2-(4-chlorophenyl)-2-oxoethyl]propanedioate
CID 101192574
(2-hydroxy-3-oxo-2,3-diphenylpropyl) methanesulfonate
CID 19776986
2-bromo-2-chloro-1-(4-chlorophenyl)-2-methylsulfonylethanone
CID 102549670
2-bromo-3-(4-chlorophenyl)-2-(methoxymethyl)-3-oxopropanenitrile
CID 25223748
[2-[4-(4-chlorophenoxy)phenoxy]-2-methylpropyl] methanesulfonate
CID 21318104
methyl 3-[(4-chlorophenyl)methylsulfonyl]-2,2-dimethylpropanoate
CID 114790044
methyl 3-[(4-chlorophenyl)methoxy]-2,2-dimethylpropanoate
CID 79622106
methyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate
CID 97034672
[(E)-1,2-bis(4-chlorophenyl)-2-(2,2-dimethylpropanoyloxy)ethenyl] 2,2-dimethylpropanoate
CID 122517180
methyl 2-chloro-2-(4-chlorophenyl)propanoate
CID 19781425

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-2-methyl-2-(methylsulfonyloxymethyl)-3-oxopropanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)-2-methyl-2-(methylsulfonyloxymethyl)-3-oxopropanoate (CID 19852270) is methyl 3-(4-chlorophenyl)-2-methyl-2-(methylsulfonyloxymethyl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-2-methyl-2-(methylsulfonyloxymethyl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-2-methyl-2-(methylsulfonyloxymethyl)-3-oxopropanoate is COC(=O)C(C)(COS(C)(=O)=O)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-2-methyl-2-(methylsulfonyloxymethyl)-3-oxopropanoate?
The InChIKey is KHEWWYQEJZOHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO6S/c1-13(12(16)19-2,8-20-21(3,17)18)11(15)9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3.
What are the key properties of methyl 3-(4-chlorophenyl)-2-methyl-2-(methylsulfonyloxymethyl)-3-oxopropanoate?
methyl 3-(4-chlorophenyl)-2-methyl-2-(methylsulfonyloxymethyl)-3-oxopropanoate has a molecular weight of 334.78 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-2-methyl-2-(methylsulfonyloxymethyl)-3-oxopropanoate is sourced from PubChem (CID 19852270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).