methyl 2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxylate

C7H9NO5S — CID 122673312

IUPACmethyl 2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CS(C)(=O)=O)n1
InChIInChI=1S/C7H9NO5S/c1-12-7(9)5-3-13-6(8-5)4-14(2,10)11/h3H,4H2,1-2H3
InChIKeyUJZRUSSAFRBPQW-UHFFFAOYSA-N
MW219.22 g/mol
LogP0.01
Rot. Bonds3

About methyl 2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxylate

methyl 2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxylate (PubChem CID 122673312) has the molecular formula C7H9NO5S and a molecular weight of 219.22 g/mol. Its IUPAC name is methyl 2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxylate
PubChem CID122673312
Molecular FormulaC7H9NO5S
Molecular Weight219.22 g/mol
Exact Mass219.02
IUPAC Namemethyl 2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CS(C)(=O)=O)n1
InChIInChI=1S/C7H9NO5S/c1-12-7(9)5-3-13-6(8-5)4-14(2,10)11/h3H,4H2,1-2H3
InChIKeyUJZRUSSAFRBPQW-UHFFFAOYSA-N
XLogP0.01
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(sulfanylmethyl)-1,3-oxazole-4-carboxylate
CID 165481835
methyl 2-[(tert-butylamino)methyl]-1,3-oxazole-4-carboxylate
CID 42656277
methyl 2-[[3-methylbutyl(methylsulfonyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 42766958
methyl 2-[2-(methylamino)propyl]-1,3-oxazole-4-carboxylate
CID 105451384
ethane;methyl 2-benzyl-1,3-oxazole-4-carboxylate
CID 91273560
methyl 2-fluorosulfonyl-1,3-oxazole-4-carboxylate
CID 167728397
methyl 2-[[3-methylbutanoyl(propan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 810736
dimethyl 2-(methylsulfonylmethyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953729
methyl 2-[[butanoyl(propyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 3434185
methyl 2-(pyrrolidin-2-ylmethyl)-1,3-oxazole-4-carboxylate
CID 105463941
methyl 2-[[cyclobutanecarbonyl(propan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 810732
methyl 2-[[hexanoyl(propan-2-yl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 3417684

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxylate (CID 122673312) is methyl 2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxylate is COC(=O)c1coc(CS(C)(=O)=O)n1.
What is the InChIKey of methyl 2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxylate?
The InChIKey is UJZRUSSAFRBPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO5S/c1-12-7(9)5-3-13-6(8-5)4-14(2,10)11/h3H,4H2,1-2H3.
What are the key properties of methyl 2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxylate?
methyl 2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxylate has a molecular weight of 219.22 g/mol, XLogP of 0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 122673312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).