4-(4-prop-2-enylsulfonylphenyl)-1,3-oxazole

C12H11NO3S — CID 70138446

IUPAC4-(4-prop-2-enylsulfonylphenyl)-1,3-oxazole
SMILESC=CCS(=O)(=O)c1ccc(-c2cocn2)cc1
InChIInChI=1S/C12H11NO3S/c1-2-7-17(14,15)11-5-3-10(4-6-11)12-8-16-9-13-12/h2-6,8-9H,1,7H2
InChIKeyMYEZKXWFRYXIMR-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.30
Rot. Bonds4

About 4-(4-prop-2-enylsulfonylphenyl)-1,3-oxazole

4-(4-prop-2-enylsulfonylphenyl)-1,3-oxazole (PubChem CID 70138446) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-(4-prop-2-enylsulfonylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-(4-prop-2-enylsulfonylphenyl)-1,3-oxazole
PubChem CID70138446
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name4-(4-prop-2-enylsulfonylphenyl)-1,3-oxazole
SMILESC=CCS(=O)(=O)c1ccc(-c2cocn2)cc1
InChIInChI=1S/C12H11NO3S/c1-2-7-17(14,15)11-5-3-10(4-6-11)12-8-16-9-13-12/h2-6,8-9H,1,7H2
InChIKeyMYEZKXWFRYXIMR-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
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 4-(4-prop-2-enylsulfonylphenyl)-1,3-oxazole?
The IUPAC name of 4-(4-prop-2-enylsulfonylphenyl)-1,3-oxazole (CID 70138446) is 4-(4-prop-2-enylsulfonylphenyl)-1,3-oxazole.
What is the SMILES notation for 4-(4-prop-2-enylsulfonylphenyl)-1,3-oxazole?
The canonical SMILES for 4-(4-prop-2-enylsulfonylphenyl)-1,3-oxazole is C=CCS(=O)(=O)c1ccc(-c2cocn2)cc1.
What is the InChIKey of 4-(4-prop-2-enylsulfonylphenyl)-1,3-oxazole?
The InChIKey is MYEZKXWFRYXIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-2-7-17(14,15)11-5-3-10(4-6-11)12-8-16-9-13-12/h2-6,8-9H,1,7H2.
What are the key properties of 4-(4-prop-2-enylsulfonylphenyl)-1,3-oxazole?
4-(4-prop-2-enylsulfonylphenyl)-1,3-oxazole has a molecular weight of 249.29 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-prop-2-enylsulfonylphenyl)-1,3-oxazole is sourced from PubChem (CID 70138446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).