ethyl 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate

C8H11NO5S — CID 163366907

IUPACethyl 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(CS(C)(=O)=O)o1
InChIInChI=1S/C8H11NO5S/c1-3-13-8(10)6-4-9-7(14-6)5-15(2,11)12/h4H,3,5H2,1-2H3
InChIKeyNZZZGUZCSSDMQP-UHFFFAOYSA-N
MW233.24 g/mol
LogP0.40
Rot. Bonds4

About ethyl 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate

ethyl 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate (PubChem CID 163366907) has the molecular formula C8H11NO5S and a molecular weight of 233.24 g/mol. Its IUPAC name is ethyl 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate
PubChem CID163366907
Molecular FormulaC8H11NO5S
Molecular Weight233.24 g/mol
Exact Mass233.04
IUPAC Nameethyl 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(CS(C)(=O)=O)o1
InChIInChI=1S/C8H11NO5S/c1-3-13-8(10)6-4-9-7(14-6)5-15(2,11)12/h4H,3,5H2,1-2H3
InChIKeyNZZZGUZCSSDMQP-UHFFFAOYSA-N
XLogP0.40
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate (CID 163366907) is ethyl 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate is CCOC(=O)c1cnc(CS(C)(=O)=O)o1.
What is the InChIKey of ethyl 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate?
The InChIKey is NZZZGUZCSSDMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5S/c1-3-13-8(10)6-4-9-7(14-6)5-15(2,11)12/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate?
ethyl 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate has a molecular weight of 233.24 g/mol, XLogP of 0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methylsulfonylmethyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 163366907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).