2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole

C22H16FNO3S — CID 70112598

IUPAC2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
SMILESCS(=O)(=O)c1ccc(-c2ccc(-c3ncco3)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H16FNO3S/c1-28(25,26)19-9-4-15(5-10-19)20-11-6-17(22-24-12-13-27-22)14-21(20)16-2-7-18(23)8-3-16/h2-14H,1H3
InChIKeyBLIKYBZMOVLBJE-UHFFFAOYSA-N
MW393.44 g/mol
LogP5.22
Rot. Bonds4

About 2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole

2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole (PubChem CID 70112598) has the molecular formula C22H16FNO3S and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
PubChem CID70112598
Molecular FormulaC22H16FNO3S
Molecular Weight393.44 g/mol
Exact Mass393.08
IUPAC Name2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
SMILESCS(=O)(=O)c1ccc(-c2ccc(-c3ncco3)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H16FNO3S/c1-28(25,26)19-9-4-15(5-10-19)20-11-6-17(22-24-12-13-27-22)14-21(20)16-2-7-18(23)8-3-16/h2-14H,1H3
InChIKeyBLIKYBZMOVLBJE-UHFFFAOYSA-N
XLogP5.22
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole?
The IUPAC name of 2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole (CID 70112598) is 2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole?
The canonical SMILES for 2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole is CS(=O)(=O)c1ccc(-c2ccc(-c3ncco3)cc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole?
The InChIKey is BLIKYBZMOVLBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO3S/c1-28(25,26)19-9-4-15(5-10-19)20-11-6-17(22-24-12-13-27-22)14-21(20)16-2-7-18(23)8-3-16/h2-14H,1H3.
What are the key properties of 2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole?
2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole has a molecular weight of 393.44 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole is sourced from PubChem (CID 70112598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).