methyl 2-methylsulfonylacetate

C4H8O4S — CID 2759918

IUPACmethyl 2-methylsulfonylacetate
SMILESCOC(=O)CS(C)(=O)=O
InChIInChI=1S/C4H8O4S/c1-8-4(5)3-9(2,6)7/h3H2,1-2H3
InChIKeyRQKDASVRZONLNQ-UHFFFAOYSA-N
MW152.17 g/mol
LogP-0.80
Rot. Bonds2

About methyl 2-methylsulfonylacetate

methyl 2-methylsulfonylacetate (PubChem CID 2759918) has the molecular formula C4H8O4S and a molecular weight of 152.17 g/mol. Its IUPAC name is methyl 2-methylsulfonylacetate.

Molecular Properties

Compound Namemethyl 2-methylsulfonylacetate
PubChem CID2759918
Molecular FormulaC4H8O4S
Molecular Weight152.17 g/mol
Exact Mass152.01
IUPAC Namemethyl 2-methylsulfonylacetate
SMILESCOC(=O)CS(C)(=O)=O
InChIInChI=1S/C4H8O4S/c1-8-4(5)3-9(2,6)7/h3H2,1-2H3
InChIKeyRQKDASVRZONLNQ-UHFFFAOYSA-N
XLogP-0.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.17
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-methylsulfonylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl methanesulfonylacetate
CID 78201
Dimethyl 3,3'-sulfonyldipropionate
CID 222302
2-(Ethanesulfonyl)acetic acid
CID 21407722
Ethanol, 2,2'-sulfonylbis-, diacetate
CID 77377
Methyl 3-(methylsulfonyl)propanoate
CID 5744053
Methyl 2-trifluoromethanesulfonylacetate
CID 75481197
Methyl (methylsulphinyl)acetate
CID 104097
Acetic acid 2-methanesulfonyl-ethyl ester
CID 21343406
2-Methylsulfinylethyl acetate
CID 44289912
Ethyl (methylsulphinyl)acetate
CID 78200
Acetic acid, 2,2'-sulfonylbis-, dimethyl ester
CID 320830
Dimethyl 2,2'-(methylenedisulfonyl)diacetate
CID 330597

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfonylacetate?
The IUPAC name of methyl 2-methylsulfonylacetate (CID 2759918) is methyl 2-methylsulfonylacetate.
What is the SMILES notation for methyl 2-methylsulfonylacetate?
The canonical SMILES for methyl 2-methylsulfonylacetate is COC(=O)CS(C)(=O)=O.
What is the InChIKey of methyl 2-methylsulfonylacetate?
The InChIKey is RQKDASVRZONLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O4S/c1-8-4(5)3-9(2,6)7/h3H2,1-2H3.
What are the key properties of methyl 2-methylsulfonylacetate?
methyl 2-methylsulfonylacetate has a molecular weight of 152.17 g/mol, XLogP of -0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfonylacetate is sourced from PubChem (CID 2759918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).