2-[5,5-dioxo-2-(2,4,6-tribromobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid

C17H12Br3F3O11S2 — CID 159224588

About 2-[5,5-dioxo-2-(2,4,6-tribromobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid

2-[5,5-dioxo-2-(2,4,6-tribromobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 159224588) has the molecular formula C17H12Br3F3O11S2 and a molecular weight of 753.11 g/mol. Its IUPAC name is 2-[5,5-dioxo-2-(2,4,6-tribromobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[5,5-dioxo-2-(2,4,6-tribromobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
• PubChem CID: 159224588
• Molecular Formula: C17H12Br3F3O11S2
• Molecular Weight: 753.11 g/mol
• Exact Mass: 749.73
• IUPAC Name: 2-[5,5-dioxo-2-(2,4,6-tribromobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
• SMILES: O=C(OC1C2OS(=O)(=O)C3C2OC1C3C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1c(Br)cc(Br)cc1Br
• InChI: InChI=1S/C17H12Br3F3O11S2/c18-4-1-5(19)8(6(20)2-4)15(24)33-11-10-9(14-13(32-10)12(11)34-36(14,29)30)16(25)31-7(17(21,22)23)3-35(26,27)28/h1-2,7,9-14H,3H2,(H,26,27,28)
• InChIKey: IXZHIYXFTCPWJT-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 159.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	753.11
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5,5-dioxo-2-(2,4,6-tribromobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?

The IUPAC name of 2-[5,5-dioxo-2-(2,4,6-tribromobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid (CID 159224588) is 2-[5,5-dioxo-2-(2,4,6-tribromobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid.

What is the SMILES notation for 2-[5,5-dioxo-2-(2,4,6-tribromobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?

The canonical SMILES for 2-[5,5-dioxo-2-(2,4,6-tribromobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid is O=C(OC1C2OS(=O)(=O)C3C2OC1C3C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1c(Br)cc(Br)cc1Br.

What is the InChIKey of 2-[5,5-dioxo-2-(2,4,6-tribromobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?

The InChIKey is IXZHIYXFTCPWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br3F3O11S2/c18-4-1-5(19)8(6(20)2-4)15(24)33-11-10-9(14-13(32-10)12(11)34-36(14,29)30)16(25)31-7(17(21,22)23)3-35(26,27)28/h1-2,7,9-14H,3H2,(H,26,27,28).

What are the key properties of 2-[5,5-dioxo-2-(2,4,6-tribromobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?

2-[5,5-dioxo-2-(2,4,6-tribromobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 753.11 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,5-dioxo-2-(2,4,6-tribromobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 159224588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).