methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate

C10H18O6S — CID 116686629

IUPACmethyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C10H18O6S/c1-10(2,3)16-9(12)7-17(13,14)6-5-8(11)15-4/h5-7H2,1-4H3
InChIKeySDEBJSWMCHTAOR-UHFFFAOYSA-N
MW266.31 g/mol
LogP0.31
Rot. Bonds5

About methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate

methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate (PubChem CID 116686629) has the molecular formula C10H18O6S and a molecular weight of 266.31 g/mol. Its IUPAC name is methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
PubChem CID116686629
Molecular FormulaC10H18O6S
Molecular Weight266.31 g/mol
Exact Mass266.08
IUPAC Namemethyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C10H18O6S/c1-10(2,3)16-9(12)7-17(13,14)6-5-8(11)15-4/h5-7H2,1-4H3
InChIKeySDEBJSWMCHTAOR-UHFFFAOYSA-N
XLogP0.31
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
CID 116686610
tert-butyl 3-(2-methylsulfonylethylsulfonyl)propanoate
CID 116662472
methyl 3-ethylsulfonylpropanoate
CID 19377555
tert-butyl 2-[3-(ethylamino)propylsulfonyl]acetate
CID 116687637
methyl 4-(2-methoxy-2-oxoethyl)sulfonylbutanoate
CID 43617881
methyl 3-[3-(3-methoxy-3-oxopropyl)sulfonylpropylsulfonyl]propanoate
CID 102249368
tert-butyl 2-(3-azidopropylsulfonyl)acetate
CID 116687433
tert-butyl 2-(3,3-dimethyl-2-oxobutyl)sulfonylacetate
CID 116688131
tert-butyl 2-[4-(methylamino)pentylsulfonyl]acetate
CID 116687650
methyl 3-[2-(2-aminoethylamino)-2-oxoethyl]sulfonylpropanoate
CID 64697428
ethyl 4-(3-methoxy-3-oxopropyl)sulfonyl-3-oxobutanoate
CID 64636908
methyl 3-(cyanomethylsulfonyl)propanoate
CID 43618193

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate?
The IUPAC name of methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate (CID 116686629) is methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate is COC(=O)CCS(=O)(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate?
The InChIKey is SDEBJSWMCHTAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6S/c1-10(2,3)16-9(12)7-17(13,14)6-5-8(11)15-4/h5-7H2,1-4H3.
What are the key properties of methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate?
methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate has a molecular weight of 266.31 g/mol, XLogP of 0.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate is sourced from PubChem (CID 116686629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).