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

C14HF4I4O7S- — CID 153471662

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

4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 153471662) has the molecular formula C14HF4I4O7S- and a molecular weight of 896.83 g/mol. Its IUPAC name is 4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

• Compound Name: 4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
• PubChem CID: 153471662
• Molecular Formula: C14HF4I4O7S-
• Molecular Weight: 896.83 g/mol
• Exact Mass: 896.56
• IUPAC Name: 4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
• SMILES: O=C(O)c1c(I)c(I)c(I)c(I)c1C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
• InChI: InChI=1S/C14H2F4I4O7S/c15-3-5(17)12(30(26,27)28)6(18)4(16)11(3)29-14(25)2-1(13(23)24)7(19)9(21)10(22)8(2)20/h(H,23,24)(H,26,27,28)/p-1
• InChIKey: WQGVNLLRGAJOQQ-UHFFFAOYSA-M
• XLogP: 4.48
• TPSA: 120.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	896.83
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-carboxy-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?

The IUPAC name of 4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 153471662) is 4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate.

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

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

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

The InChIKey is WQGVNLLRGAJOQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H2F4I4O7S/c15-3-5(17)12(30(26,27)28)6(18)4(16)11(3)29-14(25)2-1(13(23)24)7(19)9(21)10(22)8(2)20/h(H,23,24)(H,26,27,28)/p-1.

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

4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 896.83 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 153471662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).