1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one

C18H20F3NO4S — CID 58198635

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one
SMILESCC(C(=O)Cc1cc(C(C)(C)C)on1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H20F3NO4S/c1-11(15(23)9-13-10-16(26-22-13)17(2,3)4)27(24,25)14-7-5-12(6-8-14)18(19,20)21/h5-8,10-11H,9H2,1-4H3
InChIKeyFMHVKLHYFLTAEQ-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.96
Rot. Bonds5

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one (PubChem CID 58198635) has the molecular formula C18H20F3NO4S and a molecular weight of 403.42 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one
PubChem CID58198635
Molecular FormulaC18H20F3NO4S
Molecular Weight403.42 g/mol
Exact Mass403.11
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one
SMILESCC(C(=O)Cc1cc(C(C)(C)C)on1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H20F3NO4S/c1-11(15(23)9-13-10-16(26-22-13)17(2,3)4)27(24,25)14-7-5-12(6-8-14)18(19,20)21/h5-8,10-11H,9H2,1-4H3
InChIKeyFMHVKLHYFLTAEQ-UHFFFAOYSA-N
XLogP3.96
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one (CID 58198635) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one is CC(C(=O)Cc1cc(C(C)(C)C)on1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one?
The InChIKey is FMHVKLHYFLTAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO4S/c1-11(15(23)9-13-10-16(26-22-13)17(2,3)4)27(24,25)14-7-5-12(6-8-14)18(19,20)21/h5-8,10-11H,9H2,1-4H3.
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one has a molecular weight of 403.42 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one is sourced from PubChem (CID 58198635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).