3,3,3-trifluoro-2-[3-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid

C18H8F6I3NO9S — CID 166044366

About 3,3,3-trifluoro-2-[3-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid

3,3,3-trifluoro-2-[3-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 166044366) has the molecular formula C18H8F6I3NO9S and a molecular weight of 909.03 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[3-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-[3-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
• PubChem CID: 166044366
• Molecular Formula: C18H8F6I3NO9S
• Molecular Weight: 909.03 g/mol
• Exact Mass: 908.70
• IUPAC Name: 3,3,3-trifluoro-2-[3-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
• SMILES: O=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1ccc(OC(=O)c2cc(I)cc(I)c2I)c([N+](=O)[O-])c1
• InChI: InChI=1S/C18H8F6I3NO9S/c19-17(20,21)16(18(22,23)24,6-38(33,34)35)37-14(29)7-1-2-12(11(3-7)28(31)32)36-15(30)9-4-8(25)5-10(26)13(9)27/h1-5H,6H2,(H,33,34,35)
• InChIKey: ZLXRXGKVKLPQEE-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 150.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.03
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 3,3,3-trifluoro-2-[3-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?

The IUPAC name of 3,3,3-trifluoro-2-[3-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (CID 166044366) is 3,3,3-trifluoro-2-[3-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.

What is the SMILES notation for 3,3,3-trifluoro-2-[3-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?

The canonical SMILES for 3,3,3-trifluoro-2-[3-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is O=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1ccc(OC(=O)c2cc(I)cc(I)c2I)c([N+](=O)[O-])c1.

What is the InChIKey of 3,3,3-trifluoro-2-[3-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?

The InChIKey is ZLXRXGKVKLPQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F6I3NO9S/c19-17(20,21)16(18(22,23)24,6-38(33,34)35)37-14(29)7-1-2-12(11(3-7)28(31)32)36-15(30)9-4-8(25)5-10(26)13(9)27/h1-5H,6H2,(H,33,34,35).

What are the key properties of 3,3,3-trifluoro-2-[3-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?

3,3,3-trifluoro-2-[3-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 909.03 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-[3-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 166044366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).