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'}

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

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

Launch Full Analysis

Related Compounds

2-(2-phenyl-1,3-oxazol-4-yl)propan-1-ol
CID 115084305
2-(4-fluorophenyl)-4-propan-2-yl-1,3-oxazole
CID 146379712
2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]propanoic acid
CID 67322415
4-fluoro-2-phenyl-1,3-oxazole
CID 141447377
3-methyl-1-(2-phenyl-1,3-oxazol-4-yl)butan-2-one
CID 164836493
[(1S)-cyclohexa-2,4-dien-1-yl]-cyclohexa-2,4-dien-1-ylphosphane;2-phenyl-4-propan-2-yl-1,3-oxazole
CID 175003058
2-methyl-N-(2-phenyl-1,3-oxazol-4-yl)propanamide
CID 72942956
1-[2-(3-fluorophenyl)-1,3-oxazol-4-yl]ethanamine
CID 115084321
4-(4-propan-2-yl-1,3-oxazol-2-yl)benzaldehyde
CID 115029103
2-(3-bromophenyl)-4-propan-2-yl-1,3-oxazole
CID 115049454
(2-phenyl-1,3-oxazol-4-yl)methyl 2-methylsulfanylbenzoate
CID 18085090
1-(1,3-benzothiazol-2-yl)ethyl methanesulfonate
CID 18932378

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).