tert-butyl 2-(3,3-dimethyl-2-oxobutyl)sulfonylacetate

C12H22O5S — CID 116688131

IUPACtert-butyl 2-(3,3-dimethyl-2-oxobutyl)sulfonylacetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)CC(=O)C(C)(C)C
InChIInChI=1S/C12H22O5S/c1-11(2,3)9(13)7-18(15,16)8-10(14)17-12(4,5)6/h7-8H2,1-6H3
InChIKeyCRODWVWLERXCJL-UHFFFAOYSA-N
MW278.37 g/mol
LogP1.36
Rot. Bonds4

About tert-butyl 2-(3,3-dimethyl-2-oxobutyl)sulfonylacetate

tert-butyl 2-(3,3-dimethyl-2-oxobutyl)sulfonylacetate (PubChem CID 116688131) has the molecular formula C12H22O5S and a molecular weight of 278.37 g/mol. Its IUPAC name is tert-butyl 2-(3,3-dimethyl-2-oxobutyl)sulfonylacetate.

Molecular Properties

Compound Nametert-butyl 2-(3,3-dimethyl-2-oxobutyl)sulfonylacetate
PubChem CID116688131
Molecular FormulaC12H22O5S
Molecular Weight278.37 g/mol
Exact Mass278.12
IUPAC Nametert-butyl 2-(3,3-dimethyl-2-oxobutyl)sulfonylacetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)CC(=O)C(C)(C)C
InChIInChI=1S/C12H22O5S/c1-11(2,3)9(13)7-18(15,16)8-10(14)17-12(4,5)6/h7-8H2,1-6H3
InChIKeyCRODWVWLERXCJL-UHFFFAOYSA-N
XLogP1.36
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
CID 116686610
methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
CID 116686629
tert-butyl 2-[3,3-dimethyl-2-(methylamino)butyl]sulfonylacetate
CID 116687671
tert-butyl 2-ethenylsulfonylacetate
CID 119031248
tert-butyl 2-[3-(ethylamino)propylsulfonyl]acetate
CID 116687637
tert-butyl 2-(3-azidopropylsulfonyl)acetate
CID 116687433
tert-butyl 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonylacetate
CID 103372601
tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfonylacetate
CID 116688127
tert-butyl 3-(2-methylsulfonylethylsulfonyl)propanoate
CID 116662472
tert-butyl 2-[4-(methylamino)pentylsulfonyl]acetate
CID 116687650
tert-butyl 2-(3-amino-2-ethoxypropyl)sulfonylacetate
CID 116688168
tert-butyl 2-cyclopentylsulfonylacetate
CID 73425315

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,3-dimethyl-2-oxobutyl)sulfonylacetate?
The IUPAC name of tert-butyl 2-(3,3-dimethyl-2-oxobutyl)sulfonylacetate (CID 116688131) is tert-butyl 2-(3,3-dimethyl-2-oxobutyl)sulfonylacetate.
What is the SMILES notation for tert-butyl 2-(3,3-dimethyl-2-oxobutyl)sulfonylacetate?
The canonical SMILES for tert-butyl 2-(3,3-dimethyl-2-oxobutyl)sulfonylacetate is CC(C)(C)OC(=O)CS(=O)(=O)CC(=O)C(C)(C)C.
What is the InChIKey of tert-butyl 2-(3,3-dimethyl-2-oxobutyl)sulfonylacetate?
The InChIKey is CRODWVWLERXCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5S/c1-11(2,3)9(13)7-18(15,16)8-10(14)17-12(4,5)6/h7-8H2,1-6H3.
What are the key properties of tert-butyl 2-(3,3-dimethyl-2-oxobutyl)sulfonylacetate?
tert-butyl 2-(3,3-dimethyl-2-oxobutyl)sulfonylacetate has a molecular weight of 278.37 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,3-dimethyl-2-oxobutyl)sulfonylacetate is sourced from PubChem (CID 116688131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).