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

C16H3F4I4O9S- — CID 153471682

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

4-[2-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyacetyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 153471682) has the molecular formula C16H3F4I4O9S- and a molecular weight of 954.87 g/mol. Its IUPAC name is 4-[2-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyacetyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

• Compound Name: 4-[2-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyacetyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
• PubChem CID: 153471682
• Molecular Formula: C16H3F4I4O9S-
• Molecular Weight: 954.87 g/mol
• Exact Mass: 954.56
• IUPAC Name: 4-[2-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyacetyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
• SMILES: O=C(COC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
• InChI: InChI=1S/C16H4F4I4O9S/c17-5-7(19)14(34(29,30)31)8(20)6(18)13(5)33-2(25)1-32-16(28)4-3(15(26)27)9(21)11(23)12(24)10(4)22/h1H2,(H,26,27)(H,29,30,31)/p-1
• InChIKey: AZUYYQJVDKGGMQ-UHFFFAOYSA-M
• XLogP: 4.03
• TPSA: 147.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	954.87
LogP ≤ 5	4.03
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-[2-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyacetyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?

The IUPAC name of 4-[2-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyacetyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 153471682) is 4-[2-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyacetyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.

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

The canonical SMILES for 4-[2-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyacetyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is O=C(COC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.

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

The InChIKey is AZUYYQJVDKGGMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H4F4I4O9S/c17-5-7(19)14(34(29,30)31)8(20)6(18)13(5)33-2(25)1-32-16(28)4-3(15(26)27)9(21)11(23)12(24)10(4)22/h1H2,(H,26,27)(H,29,30,31)/p-1.

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

4-[2-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyacetyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 954.87 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyacetyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 153471682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).