ethyl 2-methylsulfonyl-1,3-oxazole-4-carboxylate

C7H9NO5S — CID 151928550

IUPACethyl 2-methylsulfonyl-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(S(C)(=O)=O)n1
InChIInChI=1S/C7H9NO5S/c1-3-12-6(9)5-4-13-7(8-5)14(2,10)11/h4H,3H2,1-2H3
InChIKeySYHHIALPJNCTDE-UHFFFAOYSA-N
MW219.22 g/mol
LogP0.25
Rot. Bonds3

About ethyl 2-methylsulfonyl-1,3-oxazole-4-carboxylate

ethyl 2-methylsulfonyl-1,3-oxazole-4-carboxylate (PubChem CID 151928550) has the molecular formula C7H9NO5S and a molecular weight of 219.22 g/mol. Its IUPAC name is ethyl 2-methylsulfonyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylsulfonyl-1,3-oxazole-4-carboxylate
PubChem CID151928550
Molecular FormulaC7H9NO5S
Molecular Weight219.22 g/mol
Exact Mass219.02
IUPAC Nameethyl 2-methylsulfonyl-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(S(C)(=O)=O)n1
InChIInChI=1S/C7H9NO5S/c1-3-12-6(9)5-4-13-7(8-5)14(2,10)11/h4H,3H2,1-2H3
InChIKeySYHHIALPJNCTDE-UHFFFAOYSA-N
XLogP0.25
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 ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfonyl-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-methylsulfonyl-1,3-oxazole-4-carboxylate (CID 151928550) is ethyl 2-methylsulfonyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-methylsulfonyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-methylsulfonyl-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(S(C)(=O)=O)n1.
What is the InChIKey of ethyl 2-methylsulfonyl-1,3-oxazole-4-carboxylate?
The InChIKey is SYHHIALPJNCTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO5S/c1-3-12-6(9)5-4-13-7(8-5)14(2,10)11/h4H,3H2,1-2H3.
What are the key properties of ethyl 2-methylsulfonyl-1,3-oxazole-4-carboxylate?
ethyl 2-methylsulfonyl-1,3-oxazole-4-carboxylate has a molecular weight of 219.22 g/mol, XLogP of 0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfonyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 151928550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).