[1-oxo-1-[3-(trifluoromethyl)phenyl]propan-2-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate

C20H23F3O5S — CID 25146355

About [1-oxo-1-[3-(trifluoromethyl)phenyl]propan-2-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate

[1-oxo-1-[3-(trifluoromethyl)phenyl]propan-2-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate (PubChem CID 25146355) has the molecular formula C20H23F3O5S and a molecular weight of 432.46 g/mol. Its IUPAC name is [1-oxo-1-[3-(trifluoromethyl)phenyl]propan-2-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate.

Molecular Properties

• Compound Name: [1-oxo-1-[3-(trifluoromethyl)phenyl]propan-2-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
• PubChem CID: 25146355
• Molecular Formula: C20H23F3O5S
• Molecular Weight: 432.46 g/mol
• Exact Mass: 432.12
• IUPAC Name: [1-oxo-1-[3-(trifluoromethyl)phenyl]propan-2-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
• SMILES: CC(OS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C)C(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C20H23F3O5S/c1-12(17(25)13-5-4-6-15(9-13)20(21,22)23)28-29(26,27)11-19-8-7-14(10-16(19)24)18(19,2)3/h4-6,9,12,14H,7-8,10-11H2,1-3H3/t12?,14-,19-/m1/s1
• InChIKey: AFPXHPUQBRSNGH-WHJNKQGSSA-N
• XLogP: 4.02
• TPSA: 77.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.46
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[3-(trifluoromethyl)phenyl]propan-2-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?

The IUPAC name of [1-oxo-1-[3-(trifluoromethyl)phenyl]propan-2-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate (CID 25146355) is [1-oxo-1-[3-(trifluoromethyl)phenyl]propan-2-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate.

What is the SMILES notation for [1-oxo-1-[3-(trifluoromethyl)phenyl]propan-2-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?

The canonical SMILES for [1-oxo-1-[3-(trifluoromethyl)phenyl]propan-2-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate is CC(OS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C)C(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of [1-oxo-1-[3-(trifluoromethyl)phenyl]propan-2-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?

The InChIKey is AFPXHPUQBRSNGH-WHJNKQGSSA-N. The full InChI is InChI=1S/C20H23F3O5S/c1-12(17(25)13-5-4-6-15(9-13)20(21,22)23)28-29(26,27)11-19-8-7-14(10-16(19)24)18(19,2)3/h4-6,9,12,14H,7-8,10-11H2,1-3H3/t12?,14-,19-/m1/s1.

What are the key properties of [1-oxo-1-[3-(trifluoromethyl)phenyl]propan-2-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?

[1-oxo-1-[3-(trifluoromethyl)phenyl]propan-2-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate has a molecular weight of 432.46 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-[3-(trifluoromethyl)phenyl]propan-2-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate is sourced from PubChem (CID 25146355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).