2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate

C18H11F5I3O10S2- — CID 164728097

About 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate

2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate (PubChem CID 164728097) has the molecular formula C18H11F5I3O10S2- and a molecular weight of 927.11 g/mol. Its IUPAC name is 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
• PubChem CID: 164728097
• Molecular Formula: C18H11F5I3O10S2-
• Molecular Weight: 927.11 g/mol
• Exact Mass: 926.69
• IUPAC Name: 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
• SMILES: O=C(OC1C2CC3C1OS(=O)(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I
• InChI: InChI=1S/C18H12F5I3O10S2/c19-17(20,21)16(18(22,23)38(31,32)33)35-15(28)9-5-3-7-12(36-37(29,30)13(7)9)11(5)34-14(27)6-1-4(24)2-8(25)10(6)26/h1-2,5,7,9,11-13,16H,3H2,(H,31,32,33)/p-1
• InChIKey: XVNUMXQGRLPGGF-UHFFFAOYSA-M
• XLogP: 3.00
• TPSA: 153.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	927.11
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?

The IUPAC name of 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate (CID 164728097) is 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate.

What is the SMILES notation for 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?

The canonical SMILES for 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate is O=C(OC1C2CC3C1OS(=O)(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.

What is the InChIKey of 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?

The InChIKey is XVNUMXQGRLPGGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H12F5I3O10S2/c19-17(20,21)16(18(22,23)38(31,32)33)35-15(28)9-5-3-7-12(36-37(29,30)13(7)9)11(5)34-14(27)6-1-4(24)2-8(25)10(6)26/h1-2,5,7,9,11-13,16H,3H2,(H,31,32,33)/p-1.

What are the key properties of 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?

2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate has a molecular weight of 927.11 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate is sourced from PubChem (CID 164728097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).