2-(benzenesulfonyl)-5-prop-2-enyl-1,3-oxazole

C12H11NO3S — CID 121008341

IUPAC2-(benzenesulfonyl)-5-prop-2-enyl-1,3-oxazole
SMILESC=CCc1cnc(S(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C12H11NO3S/c1-2-6-10-9-13-12(16-10)17(14,15)11-7-4-3-5-8-11/h2-5,7-9H,1,6H2
InChIKeyNHHDOPWEXUKGNF-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.24
Rot. Bonds4

About 2-(benzenesulfonyl)-5-prop-2-enyl-1,3-oxazole

2-(benzenesulfonyl)-5-prop-2-enyl-1,3-oxazole (PubChem CID 121008341) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-5-prop-2-enyl-1,3-oxazole.

Molecular Properties

Compound Name2-(benzenesulfonyl)-5-prop-2-enyl-1,3-oxazole
PubChem CID121008341
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name2-(benzenesulfonyl)-5-prop-2-enyl-1,3-oxazole
SMILESC=CCc1cnc(S(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C12H11NO3S/c1-2-6-10-9-13-12(16-10)17(14,15)11-7-4-3-5-8-11/h2-5,7-9H,1,6H2
InChIKeyNHHDOPWEXUKGNF-UHFFFAOYSA-N
XLogP2.24
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-5-prop-2-enyl-1,3-oxazole?
The IUPAC name of 2-(benzenesulfonyl)-5-prop-2-enyl-1,3-oxazole (CID 121008341) is 2-(benzenesulfonyl)-5-prop-2-enyl-1,3-oxazole.
What is the SMILES notation for 2-(benzenesulfonyl)-5-prop-2-enyl-1,3-oxazole?
The canonical SMILES for 2-(benzenesulfonyl)-5-prop-2-enyl-1,3-oxazole is C=CCc1cnc(S(=O)(=O)c2ccccc2)o1.
What is the InChIKey of 2-(benzenesulfonyl)-5-prop-2-enyl-1,3-oxazole?
The InChIKey is NHHDOPWEXUKGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-2-6-10-9-13-12(16-10)17(14,15)11-7-4-3-5-8-11/h2-5,7-9H,1,6H2.
What are the key properties of 2-(benzenesulfonyl)-5-prop-2-enyl-1,3-oxazole?
2-(benzenesulfonyl)-5-prop-2-enyl-1,3-oxazole has a molecular weight of 249.29 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-5-prop-2-enyl-1,3-oxazole is sourced from PubChem (CID 121008341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).