1-(2-phenyl-1,3-oxazol-4-yl)ethyl methanesulfonate

C12H13NO4S — CID 141169547

IUPAC1-(2-phenyl-1,3-oxazol-4-yl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1coc(-c2ccccc2)n1
InChIInChI=1S/C12H13NO4S/c1-9(17-18(2,14)15)11-8-16-12(13-11)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyOQIFLGCXJRLHJB-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.38
Rot. Bonds4

About 1-(2-phenyl-1,3-oxazol-4-yl)ethyl methanesulfonate

1-(2-phenyl-1,3-oxazol-4-yl)ethyl methanesulfonate (PubChem CID 141169547) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 1-(2-phenyl-1,3-oxazol-4-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name1-(2-phenyl-1,3-oxazol-4-yl)ethyl methanesulfonate
PubChem CID141169547
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name1-(2-phenyl-1,3-oxazol-4-yl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1coc(-c2ccccc2)n1
InChIInChI=1S/C12H13NO4S/c1-9(17-18(2,14)15)11-8-16-12(13-11)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyOQIFLGCXJRLHJB-UHFFFAOYSA-N
XLogP2.38
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenyl-1,3-oxazol-4-yl)ethyl methanesulfonate?
The IUPAC name of 1-(2-phenyl-1,3-oxazol-4-yl)ethyl methanesulfonate (CID 141169547) is 1-(2-phenyl-1,3-oxazol-4-yl)ethyl methanesulfonate.
What is the SMILES notation for 1-(2-phenyl-1,3-oxazol-4-yl)ethyl methanesulfonate?
The canonical SMILES for 1-(2-phenyl-1,3-oxazol-4-yl)ethyl methanesulfonate is CC(OS(C)(=O)=O)c1coc(-c2ccccc2)n1.
What is the InChIKey of 1-(2-phenyl-1,3-oxazol-4-yl)ethyl methanesulfonate?
The InChIKey is OQIFLGCXJRLHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-9(17-18(2,14)15)11-8-16-12(13-11)10-6-4-3-5-7-10/h3-9H,1-2H3.
What are the key properties of 1-(2-phenyl-1,3-oxazol-4-yl)ethyl methanesulfonate?
1-(2-phenyl-1,3-oxazol-4-yl)ethyl methanesulfonate has a molecular weight of 267.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenyl-1,3-oxazol-4-yl)ethyl methanesulfonate is sourced from PubChem (CID 141169547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).