[10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] 4-methylbenzenesulfonate

C24H27F3O4SSe — CID 139266197

About [10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] 4-methylbenzenesulfonate

[10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] 4-methylbenzenesulfonate (PubChem CID 139266197) has the molecular formula C24H27F3O4SSe and a molecular weight of 547.50 g/mol. Its IUPAC name is [10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] 4-methylbenzenesulfonate
• PubChem CID: 139266197
• Molecular Formula: C24H27F3O4SSe
• Molecular Weight: 547.50 g/mol
• Exact Mass: 548.07
• IUPAC Name: [10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)O[Se]2(c3ccc(C(F)(F)F)cc3)CC34CCC(CC3O2)C4(C)C)cc1
• InChI: InChI=1S/C24H27F3O4SSe/c1-16-4-8-19(9-5-16)32(28,29)31-33(20-10-6-17(7-11-20)24(25,26)27)15-23-13-12-18(22(23,2)3)14-21(23)30-33/h4-11,18,21H,12-15H2,1-3H3
• InChIKey: GJAMVKLVSIBEIS-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.50
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] 4-methylbenzenesulfonate?

The IUPAC name of [10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] 4-methylbenzenesulfonate (CID 139266197) is [10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] 4-methylbenzenesulfonate.

What is the SMILES notation for [10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] 4-methylbenzenesulfonate?

The canonical SMILES for [10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[Se]2(c3ccc(C(F)(F)F)cc3)CC34CCC(CC3O2)C4(C)C)cc1.

What is the InChIKey of [10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] 4-methylbenzenesulfonate?

The InChIKey is GJAMVKLVSIBEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3O4SSe/c1-16-4-8-19(9-5-16)32(28,29)31-33(20-10-6-17(7-11-20)24(25,26)27)15-23-13-12-18(22(23,2)3)14-21(23)30-33/h4-11,18,21H,12-15H2,1-3H3.

What are the key properties of [10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] 4-methylbenzenesulfonate?

[10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 547.50 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139266197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).