4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

C21H5F4I4O9S- — CID 153471592

About 4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 153471592) has the molecular formula C21H5F4I4O9S- and a molecular weight of 1016.94 g/mol. Its IUPAC name is 4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

• Compound Name: 4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
• PubChem CID: 153471592
• Molecular Formula: C21H5F4I4O9S-
• Molecular Weight: 1016.94 g/mol
• Exact Mass: 1016.58
• IUPAC Name: 4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
• SMILES: O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1ccc(OC(=O)c2c(I)c(I)c(I)c(I)c2C(=O)O)cc1
• InChI: InChI=1S/C21H6F4I4O9S/c22-9-11(24)18(39(34,35)36)12(25)10(23)17(9)38-20(32)5-1-3-6(4-2-5)37-21(33)8-7(19(30)31)13(26)15(28)16(29)14(8)27/h1-4H,(H,30,31)(H,34,35,36)/p-1
• InChIKey: JQRWXPNUCOFURR-UHFFFAOYSA-M
• XLogP: 5.70
• TPSA: 147.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1016.94
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?

The IUPAC name of 4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 153471592) is 4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.

What is the SMILES notation for 4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?

The canonical SMILES for 4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1ccc(OC(=O)c2c(I)c(I)c(I)c(I)c2C(=O)O)cc1.

What is the InChIKey of 4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?

The InChIKey is JQRWXPNUCOFURR-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H6F4I4O9S/c22-9-11(24)18(39(34,35)36)12(25)10(23)17(9)38-20(32)5-1-3-6(4-2-5)37-21(33)8-7(19(30)31)13(26)15(28)16(29)14(8)27/h1-4H,(H,30,31)(H,34,35,36)/p-1.

What are the key properties of 4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?

4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 1016.94 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 153471592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).