methyl 2-(1-methylimidazol-2-yl)sulfonylacetate

C7H10N2O4S — CID 2800897

IUPACmethyl 2-(1-methylimidazol-2-yl)sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1nccn1C
InChIInChI=1S/C7H10N2O4S/c1-9-4-3-8-7(9)14(11,12)5-6(10)13-2/h3-4H,5H2,1-2H3
InChIKeyGVYVGDLWKOHMJT-UHFFFAOYSA-N
MW218.23 g/mol
LogP-0.63
Rot. Bonds3

About methyl 2-(1-methylimidazol-2-yl)sulfonylacetate

methyl 2-(1-methylimidazol-2-yl)sulfonylacetate (PubChem CID 2800897) has the molecular formula C7H10N2O4S and a molecular weight of 218.23 g/mol. Its IUPAC name is methyl 2-(1-methylimidazol-2-yl)sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-(1-methylimidazol-2-yl)sulfonylacetate
PubChem CID2800897
Molecular FormulaC7H10N2O4S
Molecular Weight218.23 g/mol
Exact Mass218.04
IUPAC Namemethyl 2-(1-methylimidazol-2-yl)sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1nccn1C
InChIInChI=1S/C7H10N2O4S/c1-9-4-3-8-7(9)14(11,12)5-6(10)13-2/h3-4H,5H2,1-2H3
InChIKeyGVYVGDLWKOHMJT-UHFFFAOYSA-N
XLogP-0.63
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]propanoic acid
CID 16791468
O-Ethyl S-(1-methyl-1H-imidazol-2-yl) thiocarbonate
CID 68132
1-Methyl-2-methylsulfonylimidazole
CID 333160
Diethyl (1-methyl-2-imidazolylthio)malonate
CID 7080021
1-Methyl-3-(3-sulfopropyl)-imidazolium acetate
CID 156648816
2-(1-ethylimidazol-2-yl)sulfonyl-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 71863239
N-methyl-2-(1-methylimidazol-2-yl)sulfonylacetamide
CID 75415575
2-(Imidazole-1-carbothioylsulfanyl)ethyl acetate
CID 53303033
2,2-Bis(trifluoromethylsulfonyl)acetate;1-ethyl-3-methylimidazol-3-ium
CID 118448885
1-(3-Methylimidazol-3-ium-1-yl)propylsulfonyl 2,2,2-trifluoroacetate
CID 175042150
1-Methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]imidazole
CID 72152054
Ethyl 2-fluoro-2-(1-methylimidazol-2-yl)sulfanylacetate
CID 79357704

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methylimidazol-2-yl)sulfonylacetate?
The IUPAC name of methyl 2-(1-methylimidazol-2-yl)sulfonylacetate (CID 2800897) is methyl 2-(1-methylimidazol-2-yl)sulfonylacetate.
What is the SMILES notation for methyl 2-(1-methylimidazol-2-yl)sulfonylacetate?
The canonical SMILES for methyl 2-(1-methylimidazol-2-yl)sulfonylacetate is COC(=O)CS(=O)(=O)c1nccn1C.
What is the InChIKey of methyl 2-(1-methylimidazol-2-yl)sulfonylacetate?
The InChIKey is GVYVGDLWKOHMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O4S/c1-9-4-3-8-7(9)14(11,12)5-6(10)13-2/h3-4H,5H2,1-2H3.
What are the key properties of methyl 2-(1-methylimidazol-2-yl)sulfonylacetate?
methyl 2-(1-methylimidazol-2-yl)sulfonylacetate has a molecular weight of 218.23 g/mol, XLogP of -0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methylimidazol-2-yl)sulfonylacetate is sourced from PubChem (CID 2800897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).