2,3,5,6-tetrafluoro-4-[2-(4-hydroxy-2,6-diiodobenzoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate

C21H9F4I2O11S- — CID 176603652

About 2,3,5,6-tetrafluoro-4-[2-(4-hydroxy-2,6-diiodobenzoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[2-(4-hydroxy-2,6-diiodobenzoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate (PubChem CID 176603652) has the molecular formula C21H9F4I2O11S- and a molecular weight of 799.16 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2-(4-hydroxy-2,6-diiodobenzoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-[2-(4-hydroxy-2,6-diiodobenzoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
• PubChem CID: 176603652
• Molecular Formula: C21H9F4I2O11S-
• Molecular Weight: 799.16 g/mol
• Exact Mass: 798.79
• IUPAC Name: 2,3,5,6-tetrafluoro-4-[2-(4-hydroxy-2,6-diiodobenzoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
• SMILES: O=C(OC1C2OC(=O)C3C2OC1C3C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(I)cc(O)cc1I
• InChI: InChI=1S/C21H10F4I2O11S/c22-9-11(24)18(39(32,33)34)12(25)10(23)15(9)36-20(30)7-8-14-17(38-21(8)31)16(13(7)35-14)37-19(29)6-4(26)1-3(28)2-5(6)27/h1-2,7-8,13-14,16-17,28H,(H,32,33,34)/p-1
• InChIKey: XOSNCHKWDXTNJI-UHFFFAOYSA-M
• XLogP: 2.13
• TPSA: 165.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.16
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2-(4-hydroxy-2,6-diiodobenzoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate?

The IUPAC name of 2,3,5,6-tetrafluoro-4-[2-(4-hydroxy-2,6-diiodobenzoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate (CID 176603652) is 2,3,5,6-tetrafluoro-4-[2-(4-hydroxy-2,6-diiodobenzoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate.

What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2-(4-hydroxy-2,6-diiodobenzoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate?

The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2-(4-hydroxy-2,6-diiodobenzoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate is O=C(OC1C2OC(=O)C3C2OC1C3C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(I)cc(O)cc1I.

What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2-(4-hydroxy-2,6-diiodobenzoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate?

The InChIKey is XOSNCHKWDXTNJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H10F4I2O11S/c22-9-11(24)18(39(32,33)34)12(25)10(23)15(9)36-20(30)7-8-14-17(38-21(8)31)16(13(7)35-14)37-19(29)6-4(26)1-3(28)2-5(6)27/h1-2,7-8,13-14,16-17,28H,(H,32,33,34)/p-1.

What are the key properties of 2,3,5,6-tetrafluoro-4-[2-(4-hydroxy-2,6-diiodobenzoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate?

2,3,5,6-tetrafluoro-4-[2-(4-hydroxy-2,6-diiodobenzoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate has a molecular weight of 799.16 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrafluoro-4-[2-(4-hydroxy-2,6-diiodobenzoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 176603652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).