methyl 3-(3-oxobutylsulfonyl)propanoate

C8H14O5S — CID 11276091

IUPACmethyl 3-(3-oxobutylsulfonyl)propanoate
SMILESCOC(=O)CCS(=O)(=O)CCC(C)=O
InChIInChI=1S/C8H14O5S/c1-7(9)3-5-14(11,12)6-4-8(10)13-2/h3-6H2,1-2H3
InChIKeyYYLIQKHECIAVPS-UHFFFAOYSA-N
MW222.26 g/mol
LogP-0.06
Rot. Bonds6

About methyl 3-(3-oxobutylsulfonyl)propanoate

methyl 3-(3-oxobutylsulfonyl)propanoate (PubChem CID 11276091) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is methyl 3-(3-oxobutylsulfonyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-oxobutylsulfonyl)propanoate
PubChem CID11276091
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Namemethyl 3-(3-oxobutylsulfonyl)propanoate
SMILESCOC(=O)CCS(=O)(=O)CCC(C)=O
InChIInChI=1S/C8H14O5S/c1-7(9)3-5-14(11,12)6-4-8(10)13-2/h3-6H2,1-2H3
InChIKeyYYLIQKHECIAVPS-UHFFFAOYSA-N
XLogP-0.06
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-oxobutylsulfonyl)propanoate?
The IUPAC name of methyl 3-(3-oxobutylsulfonyl)propanoate (CID 11276091) is methyl 3-(3-oxobutylsulfonyl)propanoate.
What is the SMILES notation for methyl 3-(3-oxobutylsulfonyl)propanoate?
The canonical SMILES for methyl 3-(3-oxobutylsulfonyl)propanoate is COC(=O)CCS(=O)(=O)CCC(C)=O.
What is the InChIKey of methyl 3-(3-oxobutylsulfonyl)propanoate?
The InChIKey is YYLIQKHECIAVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-7(9)3-5-14(11,12)6-4-8(10)13-2/h3-6H2,1-2H3.
What are the key properties of methyl 3-(3-oxobutylsulfonyl)propanoate?
methyl 3-(3-oxobutylsulfonyl)propanoate has a molecular weight of 222.26 g/mol, XLogP of -0.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-oxobutylsulfonyl)propanoate is sourced from PubChem (CID 11276091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).