[3-(trifluoromethyl)phenyl] 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate

C24H18F3NO5S — CID 23654790

IUPAC[3-(trifluoromethyl)phenyl] 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate
SMILESO=C1C(=O)c2ccccc2C2=C1SCC1(CCN(C(=O)Oc3cccc(C(F)(F)F)c3)CC1)O2
InChIInChI=1S/C24H18F3NO5S/c25-24(26,27)14-4-3-5-15(12-14)32-22(31)28-10-8-23(9-11-28)13-34-21-19(30)18(29)16-6-1-2-7-17(16)20(21)33-23/h1-7,12H,8-11,13H2
InChIKeyGXKVUWHMIQDQLI-UHFFFAOYSA-N
MW489.47 g/mol
LogP4.94
Rot. Bonds1

About [3-(trifluoromethyl)phenyl] 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate

[3-(trifluoromethyl)phenyl] 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate (PubChem CID 23654790) has the molecular formula C24H18F3NO5S and a molecular weight of 489.47 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate
PubChem CID23654790
Molecular FormulaC24H18F3NO5S
Molecular Weight489.47 g/mol
Exact Mass489.09
IUPAC Name[3-(trifluoromethyl)phenyl] 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate
SMILESO=C1C(=O)c2ccccc2C2=C1SCC1(CCN(C(=O)Oc3cccc(C(F)(F)F)c3)CC1)O2
InChIInChI=1S/C24H18F3NO5S/c25-24(26,27)14-4-3-5-15(12-14)32-22(31)28-10-8-23(9-11-28)13-34-21-19(30)18(29)16-6-1-2-7-17(16)20(21)33-23/h1-7,12H,8-11,13H2
InChIKeyGXKVUWHMIQDQLI-UHFFFAOYSA-N
XLogP4.94
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate (CID 23654790) is [3-(trifluoromethyl)phenyl] 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate is O=C1C(=O)c2ccccc2C2=C1SCC1(CCN(C(=O)Oc3cccc(C(F)(F)F)c3)CC1)O2.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate?
The InChIKey is GXKVUWHMIQDQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO5S/c25-24(26,27)14-4-3-5-15(12-14)32-22(31)28-10-8-23(9-11-28)13-34-21-19(30)18(29)16-6-1-2-7-17(16)20(21)33-23/h1-7,12H,8-11,13H2.
What are the key properties of [3-(trifluoromethyl)phenyl] 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate?
[3-(trifluoromethyl)phenyl] 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate has a molecular weight of 489.47 g/mol, XLogP of 4.94, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 23654790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).