1,1,3,3,3-pentafluoro-2-[2,4,5-triiodo-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxypropane-1-sulfonic acid

C16H12F5I3O8S — CID 176641519

About 1,1,3,3,3-pentafluoro-2-[2,4,5-triiodo-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-[2,4,5-triiodo-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxypropane-1-sulfonic acid (PubChem CID 176641519) has the molecular formula C16H12F5I3O8S and a molecular weight of 840.03 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[2,4,5-triiodo-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,3,3,3-pentafluoro-2-[2,4,5-triiodo-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxypropane-1-sulfonic acid
• PubChem CID: 176641519
• Molecular Formula: C16H12F5I3O8S
• Molecular Weight: 840.03 g/mol
• Exact Mass: 839.73
• IUPAC Name: 1,1,3,3,3-pentafluoro-2-[2,4,5-triiodo-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxypropane-1-sulfonic acid
• SMILES: C=C(C)C(=O)OCCOc1c(I)c(I)cc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1I
• InChI: InChI=1S/C16H12F5I3O8S/c1-6(2)12(25)31-4-3-30-11-9(23)7(5-8(22)10(11)24)13(26)32-14(15(17,18)19)16(20,21)33(27,28)29/h5,14H,1,3-4H2,2H3,(H,27,28,29)
• InChIKey: SSCLNLFKOTZTFR-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	840.03
LogP ≤ 5	4.57
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[2,4,5-triiodo-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxypropane-1-sulfonic acid?

The IUPAC name of 1,1,3,3,3-pentafluoro-2-[2,4,5-triiodo-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxypropane-1-sulfonic acid (CID 176641519) is 1,1,3,3,3-pentafluoro-2-[2,4,5-triiodo-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxypropane-1-sulfonic acid.

What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[2,4,5-triiodo-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxypropane-1-sulfonic acid?

The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[2,4,5-triiodo-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxypropane-1-sulfonic acid is C=C(C)C(=O)OCCOc1c(I)c(I)cc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1I.

What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[2,4,5-triiodo-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxypropane-1-sulfonic acid?

The InChIKey is SSCLNLFKOTZTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5I3O8S/c1-6(2)12(25)31-4-3-30-11-9(23)7(5-8(22)10(11)24)13(26)32-14(15(17,18)19)16(20,21)33(27,28)29/h5,14H,1,3-4H2,2H3,(H,27,28,29).

What are the key properties of 1,1,3,3,3-pentafluoro-2-[2,4,5-triiodo-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxypropane-1-sulfonic acid?

1,1,3,3,3-pentafluoro-2-[2,4,5-triiodo-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxypropane-1-sulfonic acid has a molecular weight of 840.03 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3,3,3-pentafluoro-2-[2,4,5-triiodo-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 176641519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).