2-(4,4-dimethyl-5H-1,3-oxazol-3-ium-2-yl)-1-phenylethanone;hydrogen sulfate

C13H17NO6S — CID 139191143

IUPAC2-(4,4-dimethyl-5H-1,3-oxazol-3-ium-2-yl)-1-phenylethanone;hydrogen sulfate
SMILESCC1(C)COC(CC(=O)c2ccccc2)=[NH+]1.O=S(=O)([O-])O
InChIInChI=1S/C13H15NO2.H2O4S/c1-13(2)9-16-12(14-13)8-11(15)10-6-4-3-5-7-10;1-5(2,3)4/h3-7H,8-9H2,1-2H3;(H2,1,2,3,4)
InChIKeyFFDFVPNIKWYETM-UHFFFAOYSA-N
MW315.35 g/mol
LogP-0.45
Rot. Bonds3

About 2-(4,4-dimethyl-5H-1,3-oxazol-3-ium-2-yl)-1-phenylethanone;hydrogen sulfate

2-(4,4-dimethyl-5H-1,3-oxazol-3-ium-2-yl)-1-phenylethanone;hydrogen sulfate (PubChem CID 139191143) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-(4,4-dimethyl-5H-1,3-oxazol-3-ium-2-yl)-1-phenylethanone;hydrogen sulfate.

Molecular Properties

Compound Name2-(4,4-dimethyl-5H-1,3-oxazol-3-ium-2-yl)-1-phenylethanone;hydrogen sulfate
PubChem CID139191143
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name2-(4,4-dimethyl-5H-1,3-oxazol-3-ium-2-yl)-1-phenylethanone;hydrogen sulfate
SMILESCC1(C)COC(CC(=O)c2ccccc2)=[NH+]1.O=S(=O)([O-])O
InChIInChI=1S/C13H15NO2.H2O4S/c1-13(2)9-16-12(14-13)8-11(15)10-6-4-3-5-7-10;1-5(2,3)4/h3-7H,8-9H2,1-2H3;(H2,1,2,3,4)
InChIKeyFFDFVPNIKWYETM-UHFFFAOYSA-N
XLogP-0.45
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4,4-dimethyl-5H-1,3-oxazol-3-ium-2-yl)-1-phenylethanone;hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-5H-1,3-oxazol-3-ium-2-yl)-1-phenylethanone;hydrogen sulfate?
The IUPAC name of 2-(4,4-dimethyl-5H-1,3-oxazol-3-ium-2-yl)-1-phenylethanone;hydrogen sulfate (CID 139191143) is 2-(4,4-dimethyl-5H-1,3-oxazol-3-ium-2-yl)-1-phenylethanone;hydrogen sulfate.
What is the SMILES notation for 2-(4,4-dimethyl-5H-1,3-oxazol-3-ium-2-yl)-1-phenylethanone;hydrogen sulfate?
The canonical SMILES for 2-(4,4-dimethyl-5H-1,3-oxazol-3-ium-2-yl)-1-phenylethanone;hydrogen sulfate is CC1(C)COC(CC(=O)c2ccccc2)=[NH+]1.O=S(=O)([O-])O.
What is the InChIKey of 2-(4,4-dimethyl-5H-1,3-oxazol-3-ium-2-yl)-1-phenylethanone;hydrogen sulfate?
The InChIKey is FFDFVPNIKWYETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2.H2O4S/c1-13(2)9-16-12(14-13)8-11(15)10-6-4-3-5-7-10;1-5(2,3)4/h3-7H,8-9H2,1-2H3;(H2,1,2,3,4).
What are the key properties of 2-(4,4-dimethyl-5H-1,3-oxazol-3-ium-2-yl)-1-phenylethanone;hydrogen sulfate?
2-(4,4-dimethyl-5H-1,3-oxazol-3-ium-2-yl)-1-phenylethanone;hydrogen sulfate has a molecular weight of 315.35 g/mol, XLogP of -0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-5H-1,3-oxazol-3-ium-2-yl)-1-phenylethanone;hydrogen sulfate is sourced from PubChem (CID 139191143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).