2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate

C17H16I3O7S- — CID 153471763

About 2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate

2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate (PubChem CID 153471763) has the molecular formula C17H16I3O7S- and a molecular weight of 745.09 g/mol. Its IUPAC name is 2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate
• PubChem CID: 153471763
• Molecular Formula: C17H16I3O7S-
• Molecular Weight: 745.09 g/mol
• Exact Mass: 744.78
• IUPAC Name: 2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate
• SMILES: O=C(OC1CC2CC(C(=O)OCCS(=O)(=O)[O-])C1C2)c1cc(I)cc(I)c1I
• InChI: InChI=1S/C17H17I3O7S/c18-9-6-12(15(20)13(19)7-9)17(22)27-14-5-8-3-10(14)11(4-8)16(21)26-1-2-28(23,24)25/h6-8,10-11,14H,1-5H2,(H,23,24,25)/p-1
• InChIKey: RBFTWIUEKRHPHU-UHFFFAOYSA-M
• XLogP: 3.16
• TPSA: 109.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	745.09
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate?

The IUPAC name of 2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate (CID 153471763) is 2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate.

What is the SMILES notation for 2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate?

The canonical SMILES for 2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate is O=C(OC1CC2CC(C(=O)OCCS(=O)(=O)[O-])C1C2)c1cc(I)cc(I)c1I.

What is the InChIKey of 2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate?

The InChIKey is RBFTWIUEKRHPHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17I3O7S/c18-9-6-12(15(20)13(19)7-9)17(22)27-14-5-8-3-10(14)11(4-8)16(21)26-1-2-28(23,24)25/h6-8,10-11,14H,1-5H2,(H,23,24,25)/p-1.

What are the key properties of 2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate?

2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate has a molecular weight of 745.09 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 153471763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).