methyl 3-ethylsulfonylpropanoate

C6H12O4S — CID 19377555

IUPACmethyl 3-ethylsulfonylpropanoate
SMILESCCS(=O)(=O)CCC(=O)OC
InChIInChI=1S/C6H12O4S/c1-3-11(8,9)5-4-6(7)10-2/h3-5H2,1-2H3
InChIKeyOJKZXEQOEZBJOE-UHFFFAOYSA-N
MW180.22 g/mol
LogP-0.02
Rot. Bonds4

About methyl 3-ethylsulfonylpropanoate

methyl 3-ethylsulfonylpropanoate (PubChem CID 19377555) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is methyl 3-ethylsulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-ethylsulfonylpropanoate
PubChem CID19377555
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Namemethyl 3-ethylsulfonylpropanoate
SMILESCCS(=O)(=O)CCC(=O)OC
InChIInChI=1S/C6H12O4S/c1-3-11(8,9)5-4-6(7)10-2/h3-5H2,1-2H3
InChIKeyOJKZXEQOEZBJOE-UHFFFAOYSA-N
XLogP-0.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[3-(3-methoxy-3-oxopropyl)sulfonylpropylsulfonyl]propanoate
CID 102249368
methyl 3-(cyanomethylsulfonyl)propanoate
CID 43618193
methyl 3-sulfamoylpropanoate
CID 16787339
methyl 3-methoxysulfonylpropanoate
CID 11019488
ethyl 4-(3-methoxy-3-oxopropyl)sulfonyl-3-oxobutanoate
CID 64636908
methyl 3-(5-oxohexylsulfonyl)propanoate
CID 64636719
methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
CID 116686629
methyl 3-(3-methoxy-3-oxopropyl)sulfonyl-2-methylpropanoate
CID 43617848
methyl 3-[2-(2-aminoethylamino)-2-oxoethyl]sulfonylpropanoate
CID 64697428
methyl 3-[2-(3-bromobutylsulfonyl)ethylsulfonyl]propanoate
CID 90185854
methyl 3-propan-2-ylsulfonylpropanoate
CID 60874578
methyl 3-(trifluoromethylsulfonyl)propanoate
CID 122163754

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethylsulfonylpropanoate?
The IUPAC name of methyl 3-ethylsulfonylpropanoate (CID 19377555) is methyl 3-ethylsulfonylpropanoate.
What is the SMILES notation for methyl 3-ethylsulfonylpropanoate?
The canonical SMILES for methyl 3-ethylsulfonylpropanoate is CCS(=O)(=O)CCC(=O)OC.
What is the InChIKey of methyl 3-ethylsulfonylpropanoate?
The InChIKey is OJKZXEQOEZBJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-3-11(8,9)5-4-6(7)10-2/h3-5H2,1-2H3.
What are the key properties of methyl 3-ethylsulfonylpropanoate?
methyl 3-ethylsulfonylpropanoate has a molecular weight of 180.22 g/mol, XLogP of -0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethylsulfonylpropanoate is sourced from PubChem (CID 19377555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).