ethyl 3-methylsulfonylpropanoate

C6H12O4S — CID 58565961

IUPACethyl 3-methylsulfonylpropanoate
SMILESCCOC(=O)CCS(C)(=O)=O
InChIInChI=1S/C6H12O4S/c1-3-10-6(7)4-5-11(2,8)9/h3-5H2,1-2H3
InChIKeyXNVYVKASTXIZDQ-UHFFFAOYSA-N
MW180.22 g/mol
LogP-0.02
Rot. Bonds4

About ethyl 3-methylsulfonylpropanoate

ethyl 3-methylsulfonylpropanoate (PubChem CID 58565961) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is ethyl 3-methylsulfonylpropanoate.

Molecular Properties

Compound Nameethyl 3-methylsulfonylpropanoate
PubChem CID58565961
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Nameethyl 3-methylsulfonylpropanoate
SMILESCCOC(=O)CCS(C)(=O)=O
InChIInChI=1S/C6H12O4S/c1-3-10-6(7)4-5-11(2,8)9/h3-5H2,1-2H3
InChIKeyXNVYVKASTXIZDQ-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

ethyl 3-butylsulfonylpropanoate
CID 42647324
4-ethoxy-4-oxobutane-1-sulfonic acid
CID 87764562
ethyl 4-sulfamoylbutanoate
CID 61374945
ethyl 2-(2-methylsulfonylethylsulfanyl)acetate
CID 60672364
4-O-ethyl 1-O-methyl butanedioate
CID 522068
ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
ethyl butanoate
CID 7762
ethyl 2-[3-methylsulfonylpropanoyl(prop-2-enyl)amino]acetate
CID 78978338
ethyl propanoate;methanesulfonic acid
CID 159764839
ethyl 3-(2-methylbutylsulfonyl)propanoate
CID 107746710
ethyl 3-cyclopentylsulfonylpropanoate
CID 61236159

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylsulfonylpropanoate?
The IUPAC name of ethyl 3-methylsulfonylpropanoate (CID 58565961) is ethyl 3-methylsulfonylpropanoate.
What is the SMILES notation for ethyl 3-methylsulfonylpropanoate?
The canonical SMILES for ethyl 3-methylsulfonylpropanoate is CCOC(=O)CCS(C)(=O)=O.
What is the InChIKey of ethyl 3-methylsulfonylpropanoate?
The InChIKey is XNVYVKASTXIZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-3-10-6(7)4-5-11(2,8)9/h3-5H2,1-2H3.
What are the key properties of ethyl 3-methylsulfonylpropanoate?
ethyl 3-methylsulfonylpropanoate 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 ethyl 3-methylsulfonylpropanoate is sourced from PubChem (CID 58565961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).