3-[2-methyl-3-(methylperoxymethyl)-6-methylsulfonylphenyl]-4,5-dihydro-1,2-oxazole

C13H17NO5S — CID 54121255

IUPAC3-[2-methyl-3-(methylperoxymethyl)-6-methylsulfonylphenyl]-4,5-dihydro-1,2-oxazole
SMILESCOOCc1ccc(S(C)(=O)=O)c(C2=NOCC2)c1C
InChIInChI=1S/C13H17NO5S/c1-9-10(8-19-17-2)4-5-12(20(3,15)16)13(9)11-6-7-18-14-11/h4-5H,6-8H2,1-3H3
InChIKeyNNVMEYGGCODSCJ-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.60
Rot. Bonds5

About 3-[2-methyl-3-(methylperoxymethyl)-6-methylsulfonylphenyl]-4,5-dihydro-1,2-oxazole

3-[2-methyl-3-(methylperoxymethyl)-6-methylsulfonylphenyl]-4,5-dihydro-1,2-oxazole (PubChem CID 54121255) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-[2-methyl-3-(methylperoxymethyl)-6-methylsulfonylphenyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-[2-methyl-3-(methylperoxymethyl)-6-methylsulfonylphenyl]-4,5-dihydro-1,2-oxazole
PubChem CID54121255
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name3-[2-methyl-3-(methylperoxymethyl)-6-methylsulfonylphenyl]-4,5-dihydro-1,2-oxazole
SMILESCOOCc1ccc(S(C)(=O)=O)c(C2=NOCC2)c1C
InChIInChI=1S/C13H17NO5S/c1-9-10(8-19-17-2)4-5-12(20(3,15)16)13(9)11-6-7-18-14-11/h4-5H,6-8H2,1-3H3
InChIKeyNNVMEYGGCODSCJ-UHFFFAOYSA-N
XLogP1.60
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-3-(methylperoxymethyl)-6-methylsulfonylphenyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-[2-methyl-3-(methylperoxymethyl)-6-methylsulfonylphenyl]-4,5-dihydro-1,2-oxazole (CID 54121255) is 3-[2-methyl-3-(methylperoxymethyl)-6-methylsulfonylphenyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-[2-methyl-3-(methylperoxymethyl)-6-methylsulfonylphenyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-[2-methyl-3-(methylperoxymethyl)-6-methylsulfonylphenyl]-4,5-dihydro-1,2-oxazole is COOCc1ccc(S(C)(=O)=O)c(C2=NOCC2)c1C.
What is the InChIKey of 3-[2-methyl-3-(methylperoxymethyl)-6-methylsulfonylphenyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is NNVMEYGGCODSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-9-10(8-19-17-2)4-5-12(20(3,15)16)13(9)11-6-7-18-14-11/h4-5H,6-8H2,1-3H3.
What are the key properties of 3-[2-methyl-3-(methylperoxymethyl)-6-methylsulfonylphenyl]-4,5-dihydro-1,2-oxazole?
3-[2-methyl-3-(methylperoxymethyl)-6-methylsulfonylphenyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 299.35 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-3-(methylperoxymethyl)-6-methylsulfonylphenyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 54121255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).