2-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-9-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;2-[6-[(2,3,5-triiodobenzoyl)amino]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[3-[(2,3,5-triiodobenzoyl)amino]cyclohexanecarbonyl]oxyethanesulfonate

C86H77I15N5O37S5-5 — CID 157448927

About 2-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-9-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;2-[6-[(2,3,5-triiodobenzoyl)amino]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[3-[(2,3,5-triiodobenzoyl)amino]cyclohexanecarbonyl]oxyethanesulfonate

2-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-9-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;2-[6-[(2,3,5-triiodobenzoyl)amino]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[3-[(2,3,5-triiodobenzoyl)amino]cyclohexanecarbonyl]oxyethanesulfonate (PubChem CID 157448927) has the molecular formula C86H77I15N5O37S5-5 and a molecular weight of 3836.45 g/mol. Its IUPAC name is 2-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-9-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;2-[6-[(2,3,5-triiodobenzoyl)amino]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[3-[(2,3,5-triiodobenzoyl)amino]cyclohexanecarbonyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 2-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-9-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;2-[6-[(2,3,5-triiodobenzoyl)amino]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[3-[(2,3,5-triiodobenzoyl)amino]cyclohexanecarbonyl]oxyethanesulfonate
• PubChem CID: 157448927
• Molecular Formula: C86H77I15N5O37S5-5
• Molecular Weight: 3836.45 g/mol
• Exact Mass: 3834.86
• IUPAC Name: 2-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-9-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;2-[6-[(2,3,5-triiodobenzoyl)amino]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[3-[(2,3,5-triiodobenzoyl)amino]cyclohexanecarbonyl]oxyethanesulfonate
• SMILES: O=C(NC1C2CC3C(OC(=O)C31)C2C(=O)OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(NC1C2CC3C1OC(=O)C3C2C(=O)OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(NC1C2OC(=O)C3C2OC1C3C(=O)OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(NC1CC2CC(C(=O)OCCS(=O)(=O)[O-])C1C2)c1cc(I)cc(I)c1I.O=C(NC1CCCC(C(=O)OCCS(=O)(=O)[O-])C1)c1cc(I)cc(I)c1I
• InChI: InChI=1S/2C18H16I3NO8S.C17H14I3NO9S.C17H18I3NO6S.C16H18I3NO6S/c19-6-3-9(13(21)10(20)4-6)16(23)22-14-7-5-8-11(14)18(25)30-15(8)12(7)17(24)29-1-2-31(26,27)28;19-6-3-9(13(21)10(20)4-6)16(23)22-14-7-5-8-12(18(25)30-15(8)14)11(7)17(24)29-1-2-31(26,27)28;18-5-3-6(10(20)7(19)4-5)15(22)21-11-12-8(16(23)28-1-2-31(25,26)27)9-13(29-12)14(11)30-17(9)24;18-9-6-12(15(20)13(19)7-9)16(22)21-14-5-8-3-10(14)11(4-8)17(23)27-1-2-28(24,25)26;17-10-7-12(14(19)13(18)8-10)15(21)20-11-3-1-2-9(6-11)16(22)26-4-5-27(23,24)25/h2*3-4,7-8,11-12,14-15H,1-2,5H2,(H,22,23)(H,26,27,28);3-4,8-9,11-14H,1-2H2,(H,21,22)(H,25,26,27);6-8,10-11,14H,1-5H2,(H,21,22)(H,24,25,26);7-9,11H,1-6H2,(H,20,21)(H,23,24,25)/p-5
• InChIKey: BSOGFFIHNYVHTO-UHFFFAOYSA-I
• XLogP: 9.23
• TPSA: 651.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 30
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3836.45
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-9-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;2-[6-[(2,3,5-triiodobenzoyl)amino]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[3-[(2,3,5-triiodobenzoyl)amino]cyclohexanecarbonyl]oxyethanesulfonate?

The IUPAC name of 2-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-9-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;2-[6-[(2,3,5-triiodobenzoyl)amino]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[3-[(2,3,5-triiodobenzoyl)amino]cyclohexanecarbonyl]oxyethanesulfonate (CID 157448927) is 2-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-9-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;2-[6-[(2,3,5-triiodobenzoyl)amino]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[3-[(2,3,5-triiodobenzoyl)amino]cyclohexanecarbonyl]oxyethanesulfonate.

What is the SMILES notation for 2-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-9-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;2-[6-[(2,3,5-triiodobenzoyl)amino]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[3-[(2,3,5-triiodobenzoyl)amino]cyclohexanecarbonyl]oxyethanesulfonate?

The canonical SMILES for 2-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-9-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;2-[6-[(2,3,5-triiodobenzoyl)amino]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[3-[(2,3,5-triiodobenzoyl)amino]cyclohexanecarbonyl]oxyethanesulfonate is O=C(NC1C2CC3C(OC(=O)C31)C2C(=O)OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(NC1C2CC3C1OC(=O)C3C2C(=O)OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(NC1C2OC(=O)C3C2OC1C3C(=O)OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(NC1CC2CC(C(=O)OCCS(=O)(=O)[O-])C1C2)c1cc(I)cc(I)c1I.O=C(NC1CCCC(C(=O)OCCS(=O)(=O)[O-])C1)c1cc(I)cc(I)c1I.

What is the InChIKey of 2-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-9-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;2-[6-[(2,3,5-triiodobenzoyl)amino]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[3-[(2,3,5-triiodobenzoyl)amino]cyclohexanecarbonyl]oxyethanesulfonate?

The InChIKey is BSOGFFIHNYVHTO-UHFFFAOYSA-I. The full InChI is InChI=1S/2C18H16I3NO8S.C17H14I3NO9S.C17H18I3NO6S.C16H18I3NO6S/c19-6-3-9(13(21)10(20)4-6)16(23)22-14-7-5-8-11(14)18(25)30-15(8)12(7)17(24)29-1-2-31(26,27)28;19-6-3-9(13(21)10(20)4-6)16(23)22-14-7-5-8-12(18(25)30-15(8)14)11(7)17(24)29-1-2-31(26,27)28;18-5-3-6(10(20)7(19)4-5)15(22)21-11-12-8(16(23)28-1-2-31(25,26)27)9-13(29-12)14(11)30-17(9)24;18-9-6-12(15(20)13(19)7-9)16(22)21-14-5-8-3-10(14)11(4-8)17(23)27-1-2-28(24,25)26;17-10-7-12(14(19)13(18)8-10)15(21)20-11-3-1-2-9(6-11)16(22)26-4-5-27(23,24)25/h2*3-4,7-8,11-12,14-15H,1-2,5H2,(H,22,23)(H,26,27,28);3-4,8-9,11-14H,1-2H2,(H,21,22)(H,25,26,27);6-8,10-11,14H,1-5H2,(H,21,22)(H,24,25,26);7-9,11H,1-6H2,(H,20,21)(H,23,24,25)/p-5.

What are the key properties of 2-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-9-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;2-[6-[(2,3,5-triiodobenzoyl)amino]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[3-[(2,3,5-triiodobenzoyl)amino]cyclohexanecarbonyl]oxyethanesulfonate?

2-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-9-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;2-[6-[(2,3,5-triiodobenzoyl)amino]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[3-[(2,3,5-triiodobenzoyl)amino]cyclohexanecarbonyl]oxyethanesulfonate has a molecular weight of 3836.45 g/mol, XLogP of 9.23, 30 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-9-[(2,3,5-triiodobenzoyl)amino]-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;2-[6-[(2,3,5-triiodobenzoyl)amino]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[3-[(2,3,5-triiodobenzoyl)amino]cyclohexanecarbonyl]oxyethanesulfonate is sourced from PubChem (CID 157448927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).