4-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonate

C19H15F4O10S- — CID 156681655

About 4-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonate

4-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonate (PubChem CID 156681655) has the molecular formula C19H15F4O10S- and a molecular weight of 511.38 g/mol. Its IUPAC name is 4-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: 4-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
• PubChem CID: 156681655
• Molecular Formula: C19H15F4O10S-
• Molecular Weight: 511.38 g/mol
• Exact Mass: 511.03
• IUPAC Name: 4-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
• SMILES: O=C(OC1C2OC(=O)C3C2OC1C3C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])c1ccccc1
• InChI: InChI=1S/C19H16F4O10S/c20-18(21,19(22,23)34(27,28)29)6-7-30-16(25)9-10-12-14(33-17(10)26)13(11(9)31-12)32-15(24)8-4-2-1-3-5-8/h1-5,9-14H,6-7H2,(H,27,28,29)/p-1
• InChIKey: NYUYTTNYKPHGRC-UHFFFAOYSA-M
• XLogP: 0.86
• TPSA: 145.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.38
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?

The IUPAC name of 4-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonate (CID 156681655) is 4-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonate.

What is the SMILES notation for 4-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?

The canonical SMILES for 4-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonate is O=C(OC1C2OC(=O)C3C2OC1C3C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.

What is the InChIKey of 4-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?

The InChIKey is NYUYTTNYKPHGRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16F4O10S/c20-18(21,19(22,23)34(27,28)29)6-7-30-16(25)9-10-12-14(33-17(10)26)13(11(9)31-12)32-15(24)8-4-2-1-3-5-8/h1-5,9-14H,6-7H2,(H,27,28,29)/p-1.

What are the key properties of 4-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?

4-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonate has a molecular weight of 511.38 g/mol, XLogP of 0.86, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonate is sourced from PubChem (CID 156681655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).