2-[3-(2,4-diiodo-6-methylphenoxy)carbonyl-5-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid

C26H13F6I5O9S — CID 152833557

About 2-[3-(2,4-diiodo-6-methylphenoxy)carbonyl-5-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid

2-[3-(2,4-diiodo-6-methylphenoxy)carbonyl-5-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 152833557) has the molecular formula C26H13F6I5O9S and a molecular weight of 1249.96 g/mol. Its IUPAC name is 2-[3-(2,4-diiodo-6-methylphenoxy)carbonyl-5-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[3-(2,4-diiodo-6-methylphenoxy)carbonyl-5-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
• PubChem CID: 152833557
• Molecular Formula: C26H13F6I5O9S
• Molecular Weight: 1249.96 g/mol
• Exact Mass: 1249.54
• IUPAC Name: 2-[3-(2,4-diiodo-6-methylphenoxy)carbonyl-5-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
• SMILES: Cc1cc(I)cc(I)c1OC(=O)c1cc(C(=O)Oc2c(I)cc(I)cc2I)cc(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1
• InChI: InChI=1S/C26H13F6I5O9S/c1-10-2-14(33)6-16(35)19(10)44-21(38)11-3-12(22(39)45-20-17(36)7-15(34)8-18(20)37)5-13(4-11)23(40)46-24(25(27,28)29,26(30,31)32)9-47(41,42)43/h2-8H,9H2,1H3,(H,41,42,43)
• InChIKey: SWRWUMZJNSZOCU-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 133.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1249.96
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[3-(2,4-diiodo-6-methylphenoxy)carbonyl-5-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?

The IUPAC name of 2-[3-(2,4-diiodo-6-methylphenoxy)carbonyl-5-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid (CID 152833557) is 2-[3-(2,4-diiodo-6-methylphenoxy)carbonyl-5-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid.

What is the SMILES notation for 2-[3-(2,4-diiodo-6-methylphenoxy)carbonyl-5-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?

The canonical SMILES for 2-[3-(2,4-diiodo-6-methylphenoxy)carbonyl-5-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid is Cc1cc(I)cc(I)c1OC(=O)c1cc(C(=O)Oc2c(I)cc(I)cc2I)cc(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1.

What is the InChIKey of 2-[3-(2,4-diiodo-6-methylphenoxy)carbonyl-5-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?

The InChIKey is SWRWUMZJNSZOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13F6I5O9S/c1-10-2-14(33)6-16(35)19(10)44-21(38)11-3-12(22(39)45-20-17(36)7-15(34)8-18(20)37)5-13(4-11)23(40)46-24(25(27,28)29,26(30,31)32)9-47(41,42)43/h2-8H,9H2,1H3,(H,41,42,43).

What are the key properties of 2-[3-(2,4-diiodo-6-methylphenoxy)carbonyl-5-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?

2-[3-(2,4-diiodo-6-methylphenoxy)carbonyl-5-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 1249.96 g/mol, XLogP of 8.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,4-diiodo-6-methylphenoxy)carbonyl-5-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 152833557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).