4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyprop-2-ynoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate

C17HF4I4O9S- — CID 153471606

About 4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyprop-2-ynoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate

4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyprop-2-ynoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 153471606) has the molecular formula C17HF4I4O9S- and a molecular weight of 964.86 g/mol. Its IUPAC name is 4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyprop-2-ynoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

• Compound Name: 4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyprop-2-ynoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate
• PubChem CID: 153471606
• Molecular Formula: C17HF4I4O9S-
• Molecular Weight: 964.86 g/mol
• Exact Mass: 964.55
• IUPAC Name: 4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyprop-2-ynoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate
• SMILES: O=C(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/C17H2F4I4O9S/c18-6-8(20)15(35(30,31)32)9(21)7(19)14(6)34-3(26)1-2-33-17(29)5-4(16(27)28)10(22)12(24)13(25)11(5)23/h(H,27,28)(H,30,31,32)/p-1
• InChIKey: TVMZPWXHPQETCG-UHFFFAOYSA-M
• XLogP: 3.99
• TPSA: 147.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	964.86
LogP ≤ 5	3.99
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-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyprop-2-ynoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate?

The IUPAC name of 4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyprop-2-ynoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate (CID 153471606) is 4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyprop-2-ynoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate.

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

The canonical SMILES for 4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyprop-2-ynoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate is O=C(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-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyprop-2-ynoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate?

The InChIKey is TVMZPWXHPQETCG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H2F4I4O9S/c18-6-8(20)15(35(30,31)32)9(21)7(19)14(6)34-3(26)1-2-33-17(29)5-4(16(27)28)10(22)12(24)13(25)11(5)23/h(H,27,28)(H,30,31,32)/p-1.

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

4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyprop-2-ynoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 964.86 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyprop-2-ynoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 153471606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).