methyl 3-(4-oxopentan-2-ylsulfonyl)propanoate

C9H16O5S — CID 64704687

IUPACmethyl 3-(4-oxopentan-2-ylsulfonyl)propanoate
SMILESCOC(=O)CCS(=O)(=O)C(C)CC(C)=O
InChIInChI=1S/C9H16O5S/c1-7(10)6-8(2)15(12,13)5-4-9(11)14-3/h8H,4-6H2,1-3H3
InChIKeyCDMHPWMFIPUQFH-UHFFFAOYSA-N
MW236.29 g/mol
LogP0.33
Rot. Bonds6

About methyl 3-(4-oxopentan-2-ylsulfonyl)propanoate

methyl 3-(4-oxopentan-2-ylsulfonyl)propanoate (PubChem CID 64704687) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is methyl 3-(4-oxopentan-2-ylsulfonyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-oxopentan-2-ylsulfonyl)propanoate
PubChem CID64704687
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Namemethyl 3-(4-oxopentan-2-ylsulfonyl)propanoate
SMILESCOC(=O)CCS(=O)(=O)C(C)CC(C)=O
InChIInChI=1S/C9H16O5S/c1-7(10)6-8(2)15(12,13)5-4-9(11)14-3/h8H,4-6H2,1-3H3
InChIKeyCDMHPWMFIPUQFH-UHFFFAOYSA-N
XLogP0.33
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-propan-2-ylsulfonylpropanoate
CID 60874578
methyl 3-(4-aminobutan-2-ylsulfonyl)propanoate
CID 64697839
2-(3-methoxy-3-oxopropyl)sulfonyl-3-methylbutanoic acid
CID 43617846
methyl 3-(propan-2-ylsulfamoyl)propanoate
CID 64590435
methyl 3-(2-tert-butylsulfonylethylsulfonyl)butanoate
CID 113244355
methyl 3-ethylsulfonylpropanoate
CID 19377555
methyl 3-[2-(3-bromobutylsulfonyl)ethylsulfonyl]propanoate
CID 90185854
methyl 3-(2-pyridin-4-ylethylsulfonyl)butanoate
CID 66115772
methyl 3-sulfamoylpropanoate
CID 16787339
methyl 3-methyl-5-oxohexanoate
CID 13198405
methyl 3-methoxysulfonylpropanoate
CID 11019488
methyl 3-(5-oxohexylsulfonyl)propanoate
CID 64636719

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-oxopentan-2-ylsulfonyl)propanoate?
The IUPAC name of methyl 3-(4-oxopentan-2-ylsulfonyl)propanoate (CID 64704687) is methyl 3-(4-oxopentan-2-ylsulfonyl)propanoate.
What is the SMILES notation for methyl 3-(4-oxopentan-2-ylsulfonyl)propanoate?
The canonical SMILES for methyl 3-(4-oxopentan-2-ylsulfonyl)propanoate is COC(=O)CCS(=O)(=O)C(C)CC(C)=O.
What is the InChIKey of methyl 3-(4-oxopentan-2-ylsulfonyl)propanoate?
The InChIKey is CDMHPWMFIPUQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-7(10)6-8(2)15(12,13)5-4-9(11)14-3/h8H,4-6H2,1-3H3.
What are the key properties of methyl 3-(4-oxopentan-2-ylsulfonyl)propanoate?
methyl 3-(4-oxopentan-2-ylsulfonyl)propanoate has a molecular weight of 236.29 g/mol, XLogP of 0.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-oxopentan-2-ylsulfonyl)propanoate is sourced from PubChem (CID 64704687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).