4-[3,5-diiodo-4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid

C20H16F4I2O8S — CID 176607383

About 4-[3,5-diiodo-4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid

4-[3,5-diiodo-4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 176607383) has the molecular formula C20H16F4I2O8S and a molecular weight of 746.21 g/mol. Its IUPAC name is 4-[3,5-diiodo-4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[3,5-diiodo-4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
• PubChem CID: 176607383
• Molecular Formula: C20H16F4I2O8S
• Molecular Weight: 746.21 g/mol
• Exact Mass: 745.86
• IUPAC Name: 4-[3,5-diiodo-4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
• SMILES: CCC(C)C(=O)OCCOc1c(I)cc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc1I
• InChI: InChI=1S/C20H16F4I2O8S/c1-3-8(2)19(27)33-5-4-32-16-10(25)6-9(7-11(16)26)20(28)34-17-12(21)14(23)18(35(29,30)31)15(24)13(17)22/h6-8H,3-5H2,1-2H3,(H,29,30,31)
• InChIKey: RPQSOFDDKPTLLR-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.21
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[3,5-diiodo-4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?

The IUPAC name of 4-[3,5-diiodo-4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 176607383) is 4-[3,5-diiodo-4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid.

What is the SMILES notation for 4-[3,5-diiodo-4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?

The canonical SMILES for 4-[3,5-diiodo-4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid is CCC(C)C(=O)OCCOc1c(I)cc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc1I.

What is the InChIKey of 4-[3,5-diiodo-4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?

The InChIKey is RPQSOFDDKPTLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4I2O8S/c1-3-8(2)19(27)33-5-4-32-16-10(25)6-9(7-11(16)26)20(28)34-17-12(21)14(23)18(35(29,30)31)15(24)13(17)22/h6-8H,3-5H2,1-2H3,(H,29,30,31).

What are the key properties of 4-[3,5-diiodo-4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?

4-[3,5-diiodo-4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 746.21 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-diiodo-4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 176607383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).