3-(benzenesulfonyl)-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole

C16H12F3NO4S — CID 91507961

IUPAC3-(benzenesulfonyl)-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole
SMILESO=S(=O)(C1=CC(c2ccc(OC(F)(F)F)cc2)ON1)c1ccccc1
InChIInChI=1S/C16H12F3NO4S/c17-16(18,19)23-12-8-6-11(7-9-12)14-10-15(20-24-14)25(21,22)13-4-2-1-3-5-13/h1-10,14,20H
InChIKeyVIYCPAVERLATBH-UHFFFAOYSA-N
MW371.34 g/mol
LogP3.48
Rot. Bonds4

About 3-(benzenesulfonyl)-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole

3-(benzenesulfonyl)-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole (PubChem CID 91507961) has the molecular formula C16H12F3NO4S and a molecular weight of 371.34 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-(benzenesulfonyl)-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole
PubChem CID91507961
Molecular FormulaC16H12F3NO4S
Molecular Weight371.34 g/mol
Exact Mass371.04
IUPAC Name3-(benzenesulfonyl)-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole
SMILESO=S(=O)(C1=CC(c2ccc(OC(F)(F)F)cc2)ON1)c1ccccc1
InChIInChI=1S/C16H12F3NO4S/c17-16(18,19)23-12-8-6-11(7-9-12)14-10-15(20-24-14)25(21,22)13-4-2-1-3-5-13/h1-10,14,20H
InChIKeyVIYCPAVERLATBH-UHFFFAOYSA-N
XLogP3.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole?
The IUPAC name of 3-(benzenesulfonyl)-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole (CID 91507961) is 3-(benzenesulfonyl)-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-(benzenesulfonyl)-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-(benzenesulfonyl)-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole is O=S(=O)(C1=CC(c2ccc(OC(F)(F)F)cc2)ON1)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole?
The InChIKey is VIYCPAVERLATBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO4S/c17-16(18,19)23-12-8-6-11(7-9-12)14-10-15(20-24-14)25(21,22)13-4-2-1-3-5-13/h1-10,14,20H.
What are the key properties of 3-(benzenesulfonyl)-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole?
3-(benzenesulfonyl)-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole has a molecular weight of 371.34 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 91507961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).