2-[4-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxynaphthalene-1-carbonyl]oxyethanesulfonic acid

C27H16I3NO11S — CID 167650780

About 2-[4-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxynaphthalene-1-carbonyl]oxyethanesulfonic acid

2-[4-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxynaphthalene-1-carbonyl]oxyethanesulfonic acid (PubChem CID 167650780) has the molecular formula C27H16I3NO11S and a molecular weight of 943.20 g/mol. Its IUPAC name is 2-[4-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxynaphthalene-1-carbonyl]oxyethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxynaphthalene-1-carbonyl]oxyethanesulfonic acid
• PubChem CID: 167650780
• Molecular Formula: C27H16I3NO11S
• Molecular Weight: 943.20 g/mol
• Exact Mass: 942.76
• IUPAC Name: 2-[4-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxynaphthalene-1-carbonyl]oxyethanesulfonic acid
• SMILES: O=C(Oc1ccc(C(=O)OCCS(=O)(=O)O)c2ccccc12)c1ccc([N+](=O)[O-])c(OC(=O)c2cc(I)cc(I)c2I)c1
• InChI: InChI=1S/C27H16I3NO11S/c28-15-12-19(24(30)20(29)13-15)27(34)42-23-11-14(5-7-21(23)31(35)36)25(32)41-22-8-6-18(16-3-1-2-4-17(16)22)26(33)40-9-10-43(37,38)39/h1-8,11-13H,9-10H2,(H,37,38,39)
• InChIKey: ISMDWBYSYSBLPJ-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 176.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.20
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxynaphthalene-1-carbonyl]oxyethanesulfonic acid?

The IUPAC name of 2-[4-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxynaphthalene-1-carbonyl]oxyethanesulfonic acid (CID 167650780) is 2-[4-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxynaphthalene-1-carbonyl]oxyethanesulfonic acid.

What is the SMILES notation for 2-[4-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxynaphthalene-1-carbonyl]oxyethanesulfonic acid?

The canonical SMILES for 2-[4-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxynaphthalene-1-carbonyl]oxyethanesulfonic acid is O=C(Oc1ccc(C(=O)OCCS(=O)(=O)O)c2ccccc12)c1ccc([N+](=O)[O-])c(OC(=O)c2cc(I)cc(I)c2I)c1.

What is the InChIKey of 2-[4-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxynaphthalene-1-carbonyl]oxyethanesulfonic acid?

The InChIKey is ISMDWBYSYSBLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16I3NO11S/c28-15-12-19(24(30)20(29)13-15)27(34)42-23-11-14(5-7-21(23)31(35)36)25(32)41-22-8-6-18(16-3-1-2-4-17(16)22)26(33)40-9-10-43(37,38)39/h1-8,11-13H,9-10H2,(H,37,38,39).

What are the key properties of 2-[4-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxynaphthalene-1-carbonyl]oxyethanesulfonic acid?

2-[4-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxynaphthalene-1-carbonyl]oxyethanesulfonic acid has a molecular weight of 943.20 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxynaphthalene-1-carbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 167650780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).