2-[5-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-(trifluoromethylsulfonylamino)phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate

C67H53F6I9N5O32S4-3 — CID 167558504

About 2-[5-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-(trifluoromethylsulfonylamino)phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate

2-[5-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-(trifluoromethylsulfonylamino)phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate (PubChem CID 167558504) has the molecular formula C67H53F6I9N5O32S4-3 and a molecular weight of 2824.56 g/mol. Its IUPAC name is 2-[5-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-(trifluoromethylsulfonylamino)phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 2-[5-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-(trifluoromethylsulfonylamino)phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate
• PubChem CID: 167558504
• Molecular Formula: C67H53F6I9N5O32S4-3
• Molecular Weight: 2824.56 g/mol
• Exact Mass: 2823.29
• IUPAC Name: 2-[5-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-(trifluoromethylsulfonylamino)phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate
• SMILES: CCC(Cc1c(I)cc(I)c(NC(=O)C(F)(F)F)c1I)C(=O)Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1[N+](=O)[O-].CCC(Cc1c(I)cc(I)c(NS(=O)(=O)C(F)(F)F)c1I)C(=O)Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1[N+](=O)[O-].O=C(OC1CC2CC1CC2C(=O)OCCS(=O)(=O)[O-])c1ccc([N+](=O)[O-])c(OC(=O)c2cc(I)cc(I)c2I)c1
• InChI: InChI=1S/C24H20I3NO11S.C22H18F3I3N2O10S.C21H18F3I3N2O11S2/c25-14-9-16(21(27)17(26)10-14)24(31)39-20-7-11(1-2-18(20)28(32)33)22(29)38-19-8-12-5-13(19)6-15(12)23(30)37-3-4-40(34,35)36;1-2-10(7-12-13(26)9-14(27)18(17(12)28)29-21(33)22(23,24)25)20(32)40-16-8-11(3-4-15(16)30(34)35)19(31)39-5-6-41(36,37)38;1-2-10(7-12-13(25)9-14(26)18(17(12)27)28-42(37,38)21(22,23)24)20(31)40-16-8-11(3-4-15(16)29(32)33)19(30)39-5-6-41(34,35)36/h1-2,7,9-10,12-13,15,19H,3-6,8H2,(H,34,35,36);3-4,8-10H,2,5-7H2,1H3,(H,29,33)(H,36,37,38);3-4,8-10,28H,2,5-7H2,1H3,(H,34,35,36)/p-3
• InChIKey: DIDMTAQDDCSGIA-UHFFFAOYSA-K
• XLogP: 13.62
• TPSA: 560.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 32
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2824.56
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-(trifluoromethylsulfonylamino)phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate?

The IUPAC name of 2-[5-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-(trifluoromethylsulfonylamino)phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate (CID 167558504) is 2-[5-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-(trifluoromethylsulfonylamino)phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate.

What is the SMILES notation for 2-[5-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-(trifluoromethylsulfonylamino)phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate?

The canonical SMILES for 2-[5-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-(trifluoromethylsulfonylamino)phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate is CCC(Cc1c(I)cc(I)c(NC(=O)C(F)(F)F)c1I)C(=O)Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1[N+](=O)[O-].CCC(Cc1c(I)cc(I)c(NS(=O)(=O)C(F)(F)F)c1I)C(=O)Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1[N+](=O)[O-].O=C(OC1CC2CC1CC2C(=O)OCCS(=O)(=O)[O-])c1ccc([N+](=O)[O-])c(OC(=O)c2cc(I)cc(I)c2I)c1.

What is the InChIKey of 2-[5-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-(trifluoromethylsulfonylamino)phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate?

The InChIKey is DIDMTAQDDCSGIA-UHFFFAOYSA-K. The full InChI is InChI=1S/C24H20I3NO11S.C22H18F3I3N2O10S.C21H18F3I3N2O11S2/c25-14-9-16(21(27)17(26)10-14)24(31)39-20-7-11(1-2-18(20)28(32)33)22(29)38-19-8-12-5-13(19)6-15(12)23(30)37-3-4-40(34,35)36;1-2-10(7-12-13(26)9-14(27)18(17(12)28)29-21(33)22(23,24)25)20(32)40-16-8-11(3-4-15(16)30(34)35)19(31)39-5-6-41(36,37)38;1-2-10(7-12-13(25)9-14(26)18(17(12)27)28-42(37,38)21(22,23)24)20(31)40-16-8-11(3-4-15(16)29(32)33)19(30)39-5-6-41(34,35)36/h1-2,7,9-10,12-13,15,19H,3-6,8H2,(H,34,35,36);3-4,8-10H,2,5-7H2,1H3,(H,29,33)(H,36,37,38);3-4,8-10,28H,2,5-7H2,1H3,(H,34,35,36)/p-3.

What are the key properties of 2-[5-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-(trifluoromethylsulfonylamino)phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate?

2-[5-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-(trifluoromethylsulfonylamino)phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate has a molecular weight of 2824.56 g/mol, XLogP of 13.62, 32 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate;2-[4-nitro-3-[2-[[2,4,6-triiodo-3-(trifluoromethylsulfonylamino)phenyl]methyl]butanoyloxy]benzoyl]oxyethanesulfonate is sourced from PubChem (CID 167558504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).