2,3,5,6-tetrafluoro-4-[3-iodo-4-[2-(2,4,6-tribromobenzoyl)oxyethoxy]benzoyl]oxybenzenesulfonate

C22H9Br3F4IO8S- — CID 177090744

About 2,3,5,6-tetrafluoro-4-[3-iodo-4-[2-(2,4,6-tribromobenzoyl)oxyethoxy]benzoyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[3-iodo-4-[2-(2,4,6-tribromobenzoyl)oxyethoxy]benzoyl]oxybenzenesulfonate (PubChem CID 177090744) has the molecular formula C22H9Br3F4IO8S- and a molecular weight of 875.98 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[3-iodo-4-[2-(2,4,6-tribromobenzoyl)oxyethoxy]benzoyl]oxybenzenesulfonate.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-[3-iodo-4-[2-(2,4,6-tribromobenzoyl)oxyethoxy]benzoyl]oxybenzenesulfonate
• PubChem CID: 177090744
• Molecular Formula: C22H9Br3F4IO8S-
• Molecular Weight: 875.98 g/mol
• Exact Mass: 872.66
• IUPAC Name: 2,3,5,6-tetrafluoro-4-[3-iodo-4-[2-(2,4,6-tribromobenzoyl)oxyethoxy]benzoyl]oxybenzenesulfonate
• SMILES: O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1ccc(OCCOC(=O)c2c(Br)cc(Br)cc2Br)c(I)c1
• InChI: InChI=1S/C22H10Br3F4IO8S/c23-9-6-10(24)14(11(25)7-9)22(32)37-4-3-36-13-2-1-8(5-12(13)30)21(31)38-19-15(26)17(28)20(39(33,34)35)18(29)16(19)27/h1-2,5-7H,3-4H2,(H,33,34,35)/p-1
• InChIKey: JHOBMLLPKMTVJA-UHFFFAOYSA-M
• XLogP: 6.49
• TPSA: 119.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.98
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[3-iodo-4-[2-(2,4,6-tribromobenzoyl)oxyethoxy]benzoyl]oxybenzenesulfonate?

The IUPAC name of 2,3,5,6-tetrafluoro-4-[3-iodo-4-[2-(2,4,6-tribromobenzoyl)oxyethoxy]benzoyl]oxybenzenesulfonate (CID 177090744) is 2,3,5,6-tetrafluoro-4-[3-iodo-4-[2-(2,4,6-tribromobenzoyl)oxyethoxy]benzoyl]oxybenzenesulfonate.

What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[3-iodo-4-[2-(2,4,6-tribromobenzoyl)oxyethoxy]benzoyl]oxybenzenesulfonate?

The canonical SMILES for 2,3,5,6-tetrafluoro-4-[3-iodo-4-[2-(2,4,6-tribromobenzoyl)oxyethoxy]benzoyl]oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1ccc(OCCOC(=O)c2c(Br)cc(Br)cc2Br)c(I)c1.

What is the InChIKey of 2,3,5,6-tetrafluoro-4-[3-iodo-4-[2-(2,4,6-tribromobenzoyl)oxyethoxy]benzoyl]oxybenzenesulfonate?

The InChIKey is JHOBMLLPKMTVJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H10Br3F4IO8S/c23-9-6-10(24)14(11(25)7-9)22(32)37-4-3-36-13-2-1-8(5-12(13)30)21(31)38-19-15(26)17(28)20(39(33,34)35)18(29)16(19)27/h1-2,5-7H,3-4H2,(H,33,34,35)/p-1.

What are the key properties of 2,3,5,6-tetrafluoro-4-[3-iodo-4-[2-(2,4,6-tribromobenzoyl)oxyethoxy]benzoyl]oxybenzenesulfonate?

2,3,5,6-tetrafluoro-4-[3-iodo-4-[2-(2,4,6-tribromobenzoyl)oxyethoxy]benzoyl]oxybenzenesulfonate has a molecular weight of 875.98 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrafluoro-4-[3-iodo-4-[2-(2,4,6-tribromobenzoyl)oxyethoxy]benzoyl]oxybenzenesulfonate is sourced from PubChem (CID 177090744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).