2,5-dimethyl-3-phenyl-1,2-oxazol-2-ium;methyl sulfate

C12H15NO5S — CID 135052818

IUPAC2,5-dimethyl-3-phenyl-1,2-oxazol-2-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].Cc1cc(-c2ccccc2)[n+](C)o1
InChIInChI=1S/C11H12NO.CH4O4S/c1-9-8-11(12(2)13-9)10-6-4-3-5-7-10;1-5-6(2,3)4/h3-8H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyBCZFLTZUXSQOBO-UHFFFAOYSA-M
MW285.32 g/mol
LogP1.17
Rot. Bonds2

About 2,5-dimethyl-3-phenyl-1,2-oxazol-2-ium;methyl sulfate

2,5-dimethyl-3-phenyl-1,2-oxazol-2-ium;methyl sulfate (PubChem CID 135052818) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2,5-dimethyl-3-phenyl-1,2-oxazol-2-ium;methyl sulfate.

Molecular Properties

Compound Name2,5-dimethyl-3-phenyl-1,2-oxazol-2-ium;methyl sulfate
PubChem CID135052818
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name2,5-dimethyl-3-phenyl-1,2-oxazol-2-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].Cc1cc(-c2ccccc2)[n+](C)o1
InChIInChI=1S/C11H12NO.CH4O4S/c1-9-8-11(12(2)13-9)10-6-4-3-5-7-10;1-5-6(2,3)4/h3-8H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyBCZFLTZUXSQOBO-UHFFFAOYSA-M
XLogP1.17
TPSA83.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

diphenylphosphanium;methyl sulfate
CID 158280708
5-hexyl-1,2-dimethyl-3-phenylpyrazol-2-ium;methyl sulfate;sulfuric acid
CID 88833689
2-methylisoquinolin-2-ium;methyl sulfate
CID 14342264
1-(2-methyl-3,5-diphenylpyrazol-2-ium-1-yl)ethyl sulfate
CID 88791464
1,1-dimethyl-3,5-diphenylpyrazol-1-ium;methyl sulfate
CID 141066678
3-benzhydryl-1-methoxypyridin-1-ium;methyl sulfate
CID 159982932
1-methoxypyridin-1-ium;methyl sulfate
CID 18977228
methyl sulfate;1,2,4-trimethylpyridin-1-ium
CID 15182907
1-methoxy-3-methylpyridin-1-ium;methyl sulfate
CID 22168441
(2-methylphenyl)azanium;methyl sulfate
CID 141118228
1,2-dimethyl-3,5-diphenylpyrazol-2-ium;methyl hydrogen sulfate
CID 521139
4-methyl-1-oxido-6-phenylpyridazin-1-ium
CID 67537960

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-phenyl-1,2-oxazol-2-ium;methyl sulfate?
The IUPAC name of 2,5-dimethyl-3-phenyl-1,2-oxazol-2-ium;methyl sulfate (CID 135052818) is 2,5-dimethyl-3-phenyl-1,2-oxazol-2-ium;methyl sulfate.
What is the SMILES notation for 2,5-dimethyl-3-phenyl-1,2-oxazol-2-ium;methyl sulfate?
The canonical SMILES for 2,5-dimethyl-3-phenyl-1,2-oxazol-2-ium;methyl sulfate is COS(=O)(=O)[O-].Cc1cc(-c2ccccc2)[n+](C)o1.
What is the InChIKey of 2,5-dimethyl-3-phenyl-1,2-oxazol-2-ium;methyl sulfate?
The InChIKey is BCZFLTZUXSQOBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12NO.CH4O4S/c1-9-8-11(12(2)13-9)10-6-4-3-5-7-10;1-5-6(2,3)4/h3-8H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 2,5-dimethyl-3-phenyl-1,2-oxazol-2-ium;methyl sulfate?
2,5-dimethyl-3-phenyl-1,2-oxazol-2-ium;methyl sulfate has a molecular weight of 285.32 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-phenyl-1,2-oxazol-2-ium;methyl sulfate is sourced from PubChem (CID 135052818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).