ethyl 2-(methylsulfonyloxymethyl)-1,3-oxazole-4-carboxylate

C8H11NO6S — CID 86664911

IUPACethyl 2-(methylsulfonyloxymethyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(COS(C)(=O)=O)n1
InChIInChI=1S/C8H11NO6S/c1-3-13-8(10)6-4-14-7(9-6)5-15-16(2,11)12/h4H,3,5H2,1-2H3
InChIKeyBIAVAGYEYUTOLO-UHFFFAOYSA-N
MW249.24 g/mol
LogP0.33
Rot. Bonds5

About ethyl 2-(methylsulfonyloxymethyl)-1,3-oxazole-4-carboxylate

ethyl 2-(methylsulfonyloxymethyl)-1,3-oxazole-4-carboxylate (PubChem CID 86664911) has the molecular formula C8H11NO6S and a molecular weight of 249.24 g/mol. Its IUPAC name is ethyl 2-(methylsulfonyloxymethyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(methylsulfonyloxymethyl)-1,3-oxazole-4-carboxylate
PubChem CID86664911
Molecular FormulaC8H11NO6S
Molecular Weight249.24 g/mol
Exact Mass249.03
IUPAC Nameethyl 2-(methylsulfonyloxymethyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(COS(C)(=O)=O)n1
InChIInChI=1S/C8H11NO6S/c1-3-13-8(10)6-4-14-7(9-6)5-15-16(2,11)12/h4H,3,5H2,1-2H3
InChIKeyBIAVAGYEYUTOLO-UHFFFAOYSA-N
XLogP0.33
TPSA95.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methylsulfonyloxymethyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-(methylsulfonyloxymethyl)-1,3-oxazole-4-carboxylate (CID 86664911) is ethyl 2-(methylsulfonyloxymethyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(methylsulfonyloxymethyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-(methylsulfonyloxymethyl)-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(COS(C)(=O)=O)n1.
What is the InChIKey of ethyl 2-(methylsulfonyloxymethyl)-1,3-oxazole-4-carboxylate?
The InChIKey is BIAVAGYEYUTOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO6S/c1-3-13-8(10)6-4-14-7(9-6)5-15-16(2,11)12/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(methylsulfonyloxymethyl)-1,3-oxazole-4-carboxylate?
ethyl 2-(methylsulfonyloxymethyl)-1,3-oxazole-4-carboxylate has a molecular weight of 249.24 g/mol, XLogP of 0.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methylsulfonyloxymethyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 86664911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).