2-[5-[(3,5-diiodo-2-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)oxycarbonyl]-2,4-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid

C33H12F6I8O11S — CID 147391646

About 2-[5-[(3,5-diiodo-2-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)oxycarbonyl]-2,4-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid

2-[5-[(3,5-diiodo-2-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)oxycarbonyl]-2,4-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 147391646) has the molecular formula C33H12F6I8O11S and a molecular weight of 1745.73 g/mol. Its IUPAC name is 2-[5-[(3,5-diiodo-2-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)oxycarbonyl]-2,4-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[5-[(3,5-diiodo-2-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)oxycarbonyl]-2,4-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
• PubChem CID: 147391646
• Molecular Formula: C33H12F6I8O11S
• Molecular Weight: 1745.73 g/mol
• Exact Mass: 1745.24
• IUPAC Name: 2-[5-[(3,5-diiodo-2-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)oxycarbonyl]-2,4-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
• SMILES: O=C(Oc1c(I)cc(I)cc1I)c1cc(C(=O)Oc2c(I)cc(I)cc2I)c(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)cc1C(=O)Oc1c(I)cc(I)c2c1C2
• InChI: InChI=1S/C33H12F6I8O11S/c34-32(35,36)31(33(37,38)39,9-59(52,53)54)58-30(51)17-7-15(27(48)55-24-13-5-12(13)18(42)8-23(24)47)14(28(49)56-25-19(43)1-10(40)2-20(25)44)6-16(17)29(50)57-26-21(45)3-11(41)4-22(26)46/h1-4,6-8H,5,9H2,(H,52,53,54)
• InChIKey: DMZFLXSBVHMJLL-UHFFFAOYSA-N
• XLogP: 10.99
• TPSA: 159.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1745.73
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[5-[(3,5-diiodo-2-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)oxycarbonyl]-2,4-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?

The IUPAC name of 2-[5-[(3,5-diiodo-2-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)oxycarbonyl]-2,4-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid (CID 147391646) is 2-[5-[(3,5-diiodo-2-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)oxycarbonyl]-2,4-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid.

What is the SMILES notation for 2-[5-[(3,5-diiodo-2-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)oxycarbonyl]-2,4-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?

The canonical SMILES for 2-[5-[(3,5-diiodo-2-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)oxycarbonyl]-2,4-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid is O=C(Oc1c(I)cc(I)cc1I)c1cc(C(=O)Oc2c(I)cc(I)cc2I)c(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)cc1C(=O)Oc1c(I)cc(I)c2c1C2.

What is the InChIKey of 2-[5-[(3,5-diiodo-2-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)oxycarbonyl]-2,4-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?

The InChIKey is DMZFLXSBVHMJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H12F6I8O11S/c34-32(35,36)31(33(37,38)39,9-59(52,53)54)58-30(51)17-7-15(27(48)55-24-13-5-12(13)18(42)8-23(24)47)14(28(49)56-25-19(43)1-10(40)2-20(25)44)6-16(17)29(50)57-26-21(45)3-11(41)4-22(26)46/h1-4,6-8H,5,9H2,(H,52,53,54).

What are the key properties of 2-[5-[(3,5-diiodo-2-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)oxycarbonyl]-2,4-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?

2-[5-[(3,5-diiodo-2-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)oxycarbonyl]-2,4-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 1745.73 g/mol, XLogP of 10.99, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3,5-diiodo-2-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)oxycarbonyl]-2,4-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 147391646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).