5-[4-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C12H10F3NO5S — CID 71790520

IUPAC5-[4-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1OC2CC1N(S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C12H10F3NO5S/c13-12(14,15)21-7-1-3-9(4-2-7)22(18,19)16-6-8-5-10(16)11(17)20-8/h1-4,8,10H,5-6H2
InChIKeyKMXAGUJHOSFMRN-UHFFFAOYSA-N
MW337.28 g/mol
LogP1.27
Rot. Bonds3

About 5-[4-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

5-[4-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 71790520) has the molecular formula C12H10F3NO5S and a molecular weight of 337.28 g/mol. Its IUPAC name is 5-[4-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name5-[4-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID71790520
Molecular FormulaC12H10F3NO5S
Molecular Weight337.28 g/mol
Exact Mass337.02
IUPAC Name5-[4-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1OC2CC1N(S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C12H10F3NO5S/c13-12(14,15)21-7-1-3-9(4-2-7)22(18,19)16-6-8-5-10(16)11(17)20-8/h1-4,8,10H,5-6H2
InChIKeyKMXAGUJHOSFMRN-UHFFFAOYSA-N
XLogP1.27
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.28
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 5-[4-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 71790520) is 5-[4-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 5-[4-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 5-[4-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is O=C1OC2CC1N(S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of 5-[4-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is KMXAGUJHOSFMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO5S/c13-12(14,15)21-7-1-3-9(4-2-7)22(18,19)16-6-8-5-10(16)11(17)20-8/h1-4,8,10H,5-6H2.
What are the key properties of 5-[4-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
5-[4-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 337.28 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethoxy)phenyl]sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 71790520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).