2,3,4,5-tetraiodo-6-[[5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)carbonyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]benzoic acid

C22H12F4I4O9S — CID 153471571

About 2,3,4,5-tetraiodo-6-[[5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)carbonyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]benzoic acid

2,3,4,5-tetraiodo-6-[[5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)carbonyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]benzoic acid (PubChem CID 153471571) has the molecular formula C22H12F4I4O9S and a molecular weight of 1036.00 g/mol. Its IUPAC name is 2,3,4,5-tetraiodo-6-[[5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)carbonyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]benzoic acid.

Molecular Properties

• Compound Name: 2,3,4,5-tetraiodo-6-[[5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)carbonyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]benzoic acid
• PubChem CID: 153471571
• Molecular Formula: C22H12F4I4O9S
• Molecular Weight: 1036.00 g/mol
• Exact Mass: 1035.63
• IUPAC Name: 2,3,4,5-tetraiodo-6-[[5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)carbonyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]benzoic acid
• SMILES: O=C(O)c1c(I)c(I)c(I)c(I)c1C(=O)OC1CC2CC1CC2C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
• InChI: InChI=1S/C22H12F4I4O9S/c23-10-12(25)19(40(35,36)37)13(26)11(24)18(10)39-21(33)6-2-5-1-4(6)3-7(5)38-22(34)9-8(20(31)32)14(27)16(29)17(30)15(9)28/h4-7H,1-3H2,(H,31,32)(H,35,36,37)
• InChIKey: VWAMJHHTEYNWQZ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 144.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.00
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2,3,4,5-tetraiodo-6-[[5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)carbonyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]benzoic acid?

The IUPAC name of 2,3,4,5-tetraiodo-6-[[5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)carbonyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]benzoic acid (CID 153471571) is 2,3,4,5-tetraiodo-6-[[5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)carbonyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]benzoic acid.

What is the SMILES notation for 2,3,4,5-tetraiodo-6-[[5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)carbonyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]benzoic acid?

The canonical SMILES for 2,3,4,5-tetraiodo-6-[[5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)carbonyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]benzoic acid is O=C(O)c1c(I)c(I)c(I)c(I)c1C(=O)OC1CC2CC1CC2C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.

What is the InChIKey of 2,3,4,5-tetraiodo-6-[[5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)carbonyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]benzoic acid?

The InChIKey is VWAMJHHTEYNWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F4I4O9S/c23-10-12(25)19(40(35,36)37)13(26)11(24)18(10)39-21(33)6-2-5-1-4(6)3-7(5)38-22(34)9-8(20(31)32)14(27)16(29)17(30)15(9)28/h4-7H,1-3H2,(H,31,32)(H,35,36,37).

What are the key properties of 2,3,4,5-tetraiodo-6-[[5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)carbonyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]benzoic acid?

2,3,4,5-tetraiodo-6-[[5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)carbonyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]benzoic acid has a molecular weight of 1036.00 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5-tetraiodo-6-[[5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)carbonyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]benzoic acid is sourced from PubChem (CID 153471571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).