2,3,5,6-tetrafluoro-4-[2-oxo-2-[3-(2,4,6-triiodophenoxy)carbonylnaphthalen-2-yl]ethyl]benzenesulfonic acid

C25H11F4I3O6S — CID 176596858

About 2,3,5,6-tetrafluoro-4-[2-oxo-2-[3-(2,4,6-triiodophenoxy)carbonylnaphthalen-2-yl]ethyl]benzenesulfonic acid

2,3,5,6-tetrafluoro-4-[2-oxo-2-[3-(2,4,6-triiodophenoxy)carbonylnaphthalen-2-yl]ethyl]benzenesulfonic acid (PubChem CID 176596858) has the molecular formula C25H11F4I3O6S and a molecular weight of 896.13 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2-oxo-2-[3-(2,4,6-triiodophenoxy)carbonylnaphthalen-2-yl]ethyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-[2-oxo-2-[3-(2,4,6-triiodophenoxy)carbonylnaphthalen-2-yl]ethyl]benzenesulfonic acid
• PubChem CID: 176596858
• Molecular Formula: C25H11F4I3O6S
• Molecular Weight: 896.13 g/mol
• Exact Mass: 895.73
• IUPAC Name: 2,3,5,6-tetrafluoro-4-[2-oxo-2-[3-(2,4,6-triiodophenoxy)carbonylnaphthalen-2-yl]ethyl]benzenesulfonic acid
• SMILES: O=C(Cc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1cc2ccccc2cc1C(=O)Oc1c(I)cc(I)cc1I
• InChI: InChI=1S/C25H11F4I3O6S/c26-19-15(20(27)22(29)24(21(19)28)39(35,36)37)9-18(33)13-5-10-3-1-2-4-11(10)6-14(13)25(34)38-23-16(31)7-12(30)8-17(23)32/h1-8H,9H2,(H,35,36,37)
• InChIKey: JOFKPRBDSIXLOW-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.13
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-oxo-2-[3-(2,4,6-triiodophenoxy)carbonylnaphthalen-2-yl]ethyl]benzenesulfonic acid?

The IUPAC name of 2,3,5,6-tetrafluoro-4-[2-oxo-2-[3-(2,4,6-triiodophenoxy)carbonylnaphthalen-2-yl]ethyl]benzenesulfonic acid (CID 176596858) is 2,3,5,6-tetrafluoro-4-[2-oxo-2-[3-(2,4,6-triiodophenoxy)carbonylnaphthalen-2-yl]ethyl]benzenesulfonic acid.

What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2-oxo-2-[3-(2,4,6-triiodophenoxy)carbonylnaphthalen-2-yl]ethyl]benzenesulfonic acid?

The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2-oxo-2-[3-(2,4,6-triiodophenoxy)carbonylnaphthalen-2-yl]ethyl]benzenesulfonic acid is O=C(Cc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1cc2ccccc2cc1C(=O)Oc1c(I)cc(I)cc1I.

What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2-oxo-2-[3-(2,4,6-triiodophenoxy)carbonylnaphthalen-2-yl]ethyl]benzenesulfonic acid?

The InChIKey is JOFKPRBDSIXLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H11F4I3O6S/c26-19-15(20(27)22(29)24(21(19)28)39(35,36)37)9-18(33)13-5-10-3-1-2-4-11(10)6-14(13)25(34)38-23-16(31)7-12(30)8-17(23)32/h1-8H,9H2,(H,35,36,37).

What are the key properties of 2,3,5,6-tetrafluoro-4-[2-oxo-2-[3-(2,4,6-triiodophenoxy)carbonylnaphthalen-2-yl]ethyl]benzenesulfonic acid?

2,3,5,6-tetrafluoro-4-[2-oxo-2-[3-(2,4,6-triiodophenoxy)carbonylnaphthalen-2-yl]ethyl]benzenesulfonic acid has a molecular weight of 896.13 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrafluoro-4-[2-oxo-2-[3-(2,4,6-triiodophenoxy)carbonylnaphthalen-2-yl]ethyl]benzenesulfonic acid is sourced from PubChem (CID 176596858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).