methyl 2-oxo-3-propan-2-ylsulfonylpropanoate

C7H12O5S — CID 58365407

IUPACmethyl 2-oxo-3-propan-2-ylsulfonylpropanoate
SMILESCOC(=O)C(=O)CS(=O)(=O)C(C)C
InChIInChI=1S/C7H12O5S/c1-5(2)13(10,11)4-6(8)7(9)12-3/h5H,4H2,1-3H3
InChIKeyQDOKDRGUGTXHDD-UHFFFAOYSA-N
MW208.23 g/mol
LogP-0.45
Rot. Bonds4

About methyl 2-oxo-3-propan-2-ylsulfonylpropanoate

methyl 2-oxo-3-propan-2-ylsulfonylpropanoate (PubChem CID 58365407) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is methyl 2-oxo-3-propan-2-ylsulfonylpropanoate.

Molecular Properties

Compound Namemethyl 2-oxo-3-propan-2-ylsulfonylpropanoate
PubChem CID58365407
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Namemethyl 2-oxo-3-propan-2-ylsulfonylpropanoate
SMILESCOC(=O)C(=O)CS(=O)(=O)C(C)C
InChIInChI=1S/C7H12O5S/c1-5(2)13(10,11)4-6(8)7(9)12-3/h5H,4H2,1-3H3
InChIKeyQDOKDRGUGTXHDD-UHFFFAOYSA-N
XLogP-0.45
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 3,3'-sulfonyldipropionate
CID 222302
Methyl 3-(methylsulfonyl)propanoate
CID 5744053
Ethyl-3-methylsulfonyl-pyruvate
CID 7331874
Methyl n-propylsulfonylacetate
CID 14931216
Methyl 2-(2-oxobutylsulfonyl)propanoate
CID 12007538
Methyl 2-butylsulfonylacetate
CID 43615623
Methyl 3-((3-oxobutyl)sulfonyl)propanoate
CID 11276091
Methoxycarbonylethyl-ethylsulfone
CID 19377555
2-(3-Oxobutylsulfonyl)ethyl acetate
CID 25206514
Methyl 3-(2-methoxy-2-oxoethanesulfonyl)propanoate
CID 43617855
1-(Methanesulfonyl)-3-methoxypropan-2-one
CID 44558334
2-Oxopropylsulfonylmethyl propanoate;tungsten
CID 57747259

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-3-propan-2-ylsulfonylpropanoate?
The IUPAC name of methyl 2-oxo-3-propan-2-ylsulfonylpropanoate (CID 58365407) is methyl 2-oxo-3-propan-2-ylsulfonylpropanoate.
What is the SMILES notation for methyl 2-oxo-3-propan-2-ylsulfonylpropanoate?
The canonical SMILES for methyl 2-oxo-3-propan-2-ylsulfonylpropanoate is COC(=O)C(=O)CS(=O)(=O)C(C)C.
What is the InChIKey of methyl 2-oxo-3-propan-2-ylsulfonylpropanoate?
The InChIKey is QDOKDRGUGTXHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S/c1-5(2)13(10,11)4-6(8)7(9)12-3/h5H,4H2,1-3H3.
What are the key properties of methyl 2-oxo-3-propan-2-ylsulfonylpropanoate?
methyl 2-oxo-3-propan-2-ylsulfonylpropanoate has a molecular weight of 208.23 g/mol, XLogP of -0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-3-propan-2-ylsulfonylpropanoate is sourced from PubChem (CID 58365407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).