2-[2-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate

C23H24F3O11S- — CID 177111182

About 2-[2-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate

2-[2-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate (PubChem CID 177111182) has the molecular formula C23H24F3O11S- and a molecular weight of 565.50 g/mol. Its IUPAC name is 2-[2-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 2-[2-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate
• PubChem CID: 177111182
• Molecular Formula: C23H24F3O11S-
• Molecular Weight: 565.50 g/mol
• Exact Mass: 565.10
• IUPAC Name: 2-[2-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate
• SMILES: CCC(C)(C)Oc1cc(C(=O)OC2C3OC(=O)C4C3OC2C4C(=O)OCCS(=O)(=O)[O-])ccc1C(F)(F)F
• InChI: InChI=1S/C23H25F3O11S/c1-4-22(2,3)37-12-9-10(5-6-11(12)23(24,25)26)19(27)35-17-15-13(20(28)33-7-8-38(30,31)32)14-16(34-15)18(17)36-21(14)29/h5-6,9,13-18H,4,7-8H2,1-3H3,(H,30,31,32)/p-1
• InChIKey: LJRBOVAOMQMBEM-UHFFFAOYSA-M
• XLogP: 1.83
• TPSA: 154.56 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.50
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate?

The IUPAC name of 2-[2-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate (CID 177111182) is 2-[2-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate.

What is the SMILES notation for 2-[2-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate?

The canonical SMILES for 2-[2-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate is CCC(C)(C)Oc1cc(C(=O)OC2C3OC(=O)C4C3OC2C4C(=O)OCCS(=O)(=O)[O-])ccc1C(F)(F)F.

What is the InChIKey of 2-[2-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate?

The InChIKey is LJRBOVAOMQMBEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25F3O11S/c1-4-22(2,3)37-12-9-10(5-6-11(12)23(24,25)26)19(27)35-17-15-13(20(28)33-7-8-38(30,31)32)14-16(34-15)18(17)36-21(14)29/h5-6,9,13-18H,4,7-8H2,1-3H3,(H,30,31,32)/p-1.

What are the key properties of 2-[2-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate?

2-[2-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate has a molecular weight of 565.50 g/mol, XLogP of 1.83, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(2-methylbutan-2-yloxy)-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 177111182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).