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

C19H16F4O10S — CID 156681656

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

4-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid (PubChem CID 156681656) has the molecular formula C19H16F4O10S and a molecular weight of 512.39 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-sulfonic acid.

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-sulfonic acid
• PubChem CID: 156681656
• Molecular Formula: C19H16F4O10S
• Molecular Weight: 512.39 g/mol
• Exact Mass: 512.04
• 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-sulfonic acid
• 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)
• InChIKey: NYUYTTNYKPHGRC-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 142.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.39
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-sulfonic acid?

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-sulfonic acid (CID 156681656) is 4-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid.

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-sulfonic acid?

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-sulfonic acid 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-sulfonic acid?

The InChIKey is NYUYTTNYKPHGRC-UHFFFAOYSA-N. 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).

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-sulfonic acid?

4-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid has a molecular weight of 512.39 g/mol, XLogP of 1.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-sulfonic acid is sourced from PubChem (CID 156681656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).