methyl 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfonylpropanoate

C12H12Cl2O5S — CID 64637478

IUPACmethyl 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)CC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2O5S/c1-19-12(16)4-5-20(17,18)7-11(15)8-2-3-9(13)10(14)6-8/h2-3,6H,4-5,7H2,1H3
InChIKeyHSYBVXMDOALFPC-UHFFFAOYSA-N
MW339.20 g/mol
LogP2.15
Rot. Bonds6

About methyl 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfonylpropanoate

methyl 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfonylpropanoate (PubChem CID 64637478) has the molecular formula C12H12Cl2O5S and a molecular weight of 339.20 g/mol. Its IUPAC name is methyl 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfonylpropanoate
PubChem CID64637478
Molecular FormulaC12H12Cl2O5S
Molecular Weight339.20 g/mol
Exact Mass337.98
IUPAC Namemethyl 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)CC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2O5S/c1-19-12(16)4-5-20(17,18)7-11(15)8-2-3-9(13)10(14)6-8/h2-3,6H,4-5,7H2,1H3
InChIKeyHSYBVXMDOALFPC-UHFFFAOYSA-N
XLogP2.15
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-butylsulfonyl-1-(3,4-dichlorophenyl)ethanone
CID 64637858
methyl 3-[2-(4-cyanophenyl)-2-oxoethyl]sulfonylpropanoate
CID 64636340
methyl 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylpropanoate
CID 64636715
methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate
CID 97293310
methyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate
CID 23329129
methyl 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfonylpropanoate
CID 64637102
1-(3,4-dichlorophenyl)-4-methoxybutan-1-one
CID 65091899
ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 2758176
methyl 3-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate
CID 82349249
1-(3,4-dichlorophenyl)pentane-1,4-dione
CID 43608283
methyl 3-ethylsulfonylpropanoate
CID 19377555
methyl 3-[(5-amino-2-chlorophenyl)sulfamoyl]propanoate
CID 54952491

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfonylpropanoate?
The IUPAC name of methyl 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfonylpropanoate (CID 64637478) is methyl 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfonylpropanoate is COC(=O)CCS(=O)(=O)CC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfonylpropanoate?
The InChIKey is HSYBVXMDOALFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O5S/c1-19-12(16)4-5-20(17,18)7-11(15)8-2-3-9(13)10(14)6-8/h2-3,6H,4-5,7H2,1H3.
What are the key properties of methyl 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfonylpropanoate?
methyl 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfonylpropanoate has a molecular weight of 339.20 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfonylpropanoate is sourced from PubChem (CID 64637478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).