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

C13H24O6S — CID 116686610

IUPACtert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
SMILESCC(C)(C)OC(=O)CCS(=O)(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H24O6S/c1-12(2,3)18-10(14)7-8-20(16,17)9-11(15)19-13(4,5)6/h7-9H2,1-6H3
InChIKeyUYZVSIKNKORRNB-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.47
Rot. Bonds5

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

tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate (PubChem CID 116686610) has the molecular formula C13H24O6S and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
PubChem CID116686610
Molecular FormulaC13H24O6S
Molecular Weight308.40 g/mol
Exact Mass308.13
IUPAC Nametert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
SMILESCC(C)(C)OC(=O)CCS(=O)(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H24O6S/c1-12(2,3)18-10(14)7-8-20(16,17)9-11(15)19-13(4,5)6/h7-9H2,1-6H3
InChIKeyUYZVSIKNKORRNB-UHFFFAOYSA-N
XLogP1.47
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
CID 116686629
tert-butyl 3-(2-methylsulfonylethylsulfonyl)propanoate
CID 116662472
tert-butyl 2-(3-azidopropylsulfonyl)acetate
CID 116687433
tert-butyl 2-(3,3-dimethyl-2-oxobutyl)sulfonylacetate
CID 116688131
tert-butyl 2-[3-(ethylamino)propylsulfonyl]acetate
CID 116687637
tert-butyl 2-[4-(methylamino)pentylsulfonyl]acetate
CID 116687650
ditert-butyl pentanedioate
CID 3016405
tert-butyl 2-[3-(2,5-dioxopyrrol-1-yl)propylsulfonyl]acetate
CID 134451515
tert-butyl 3-cyclohexylsulfonylpropanoate
CID 116662463
tert-butyl 2-[3,3-dimethyl-2-(methylamino)butyl]sulfonylacetate
CID 116687671
tert-butyl 6-sulfamoylhexanoate
CID 167520974
tert-butyl 2-ethenylsulfonylacetate
CID 119031248

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate?
The IUPAC name of tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate (CID 116686610) is tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate.
What is the SMILES notation for tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate?
The canonical SMILES for tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate is CC(C)(C)OC(=O)CCS(=O)(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate?
The InChIKey is UYZVSIKNKORRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O6S/c1-12(2,3)18-10(14)7-8-20(16,17)9-11(15)19-13(4,5)6/h7-9H2,1-6H3.
What are the key properties of tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate?
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate has a molecular weight of 308.40 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate is sourced from PubChem (CID 116686610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).