2-[4-[2-[2-(6-ethenylnaphthalen-2-yl)oxyethoxy]ethyl]phenoxy]sulfonyl-1,1,2,2-tetrafluoroethanesulfonic acid

C24H22F4O8S2 — CID 126575317

About 2-[4-[2-[2-(6-ethenylnaphthalen-2-yl)oxyethoxy]ethyl]phenoxy]sulfonyl-1,1,2,2-tetrafluoroethanesulfonic acid

2-[4-[2-[2-(6-ethenylnaphthalen-2-yl)oxyethoxy]ethyl]phenoxy]sulfonyl-1,1,2,2-tetrafluoroethanesulfonic acid (PubChem CID 126575317) has the molecular formula C24H22F4O8S2 and a molecular weight of 578.56 g/mol. Its IUPAC name is 2-[4-[2-[2-(6-ethenylnaphthalen-2-yl)oxyethoxy]ethyl]phenoxy]sulfonyl-1,1,2,2-tetrafluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[2-(6-ethenylnaphthalen-2-yl)oxyethoxy]ethyl]phenoxy]sulfonyl-1,1,2,2-tetrafluoroethanesulfonic acid
• PubChem CID: 126575317
• Molecular Formula: C24H22F4O8S2
• Molecular Weight: 578.56 g/mol
• Exact Mass: 578.07
• IUPAC Name: 2-[4-[2-[2-(6-ethenylnaphthalen-2-yl)oxyethoxy]ethyl]phenoxy]sulfonyl-1,1,2,2-tetrafluoroethanesulfonic acid
• SMILES: C=Cc1ccc2cc(OCCOCCc3ccc(OS(=O)(=O)C(F)(F)C(F)(F)S(=O)(=O)O)cc3)ccc2c1
• InChI: InChI=1S/C24H22F4O8S2/c1-2-17-3-6-20-16-22(10-7-19(20)15-17)35-14-13-34-12-11-18-4-8-21(9-5-18)36-38(32,33)24(27,28)23(25,26)37(29,30)31/h2-10,15-16H,1,11-14H2,(H,29,30,31)
• InChIKey: UYSVWNVNFGVONL-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.56
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(6-ethenylnaphthalen-2-yl)oxyethoxy]ethyl]phenoxy]sulfonyl-1,1,2,2-tetrafluoroethanesulfonic acid?

The IUPAC name of 2-[4-[2-[2-(6-ethenylnaphthalen-2-yl)oxyethoxy]ethyl]phenoxy]sulfonyl-1,1,2,2-tetrafluoroethanesulfonic acid (CID 126575317) is 2-[4-[2-[2-(6-ethenylnaphthalen-2-yl)oxyethoxy]ethyl]phenoxy]sulfonyl-1,1,2,2-tetrafluoroethanesulfonic acid.

What is the SMILES notation for 2-[4-[2-[2-(6-ethenylnaphthalen-2-yl)oxyethoxy]ethyl]phenoxy]sulfonyl-1,1,2,2-tetrafluoroethanesulfonic acid?

The canonical SMILES for 2-[4-[2-[2-(6-ethenylnaphthalen-2-yl)oxyethoxy]ethyl]phenoxy]sulfonyl-1,1,2,2-tetrafluoroethanesulfonic acid is C=Cc1ccc2cc(OCCOCCc3ccc(OS(=O)(=O)C(F)(F)C(F)(F)S(=O)(=O)O)cc3)ccc2c1.

What is the InChIKey of 2-[4-[2-[2-(6-ethenylnaphthalen-2-yl)oxyethoxy]ethyl]phenoxy]sulfonyl-1,1,2,2-tetrafluoroethanesulfonic acid?

The InChIKey is UYSVWNVNFGVONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4O8S2/c1-2-17-3-6-20-16-22(10-7-19(20)15-17)35-14-13-34-12-11-18-4-8-21(9-5-18)36-38(32,33)24(27,28)23(25,26)37(29,30)31/h2-10,15-16H,1,11-14H2,(H,29,30,31).

What are the key properties of 2-[4-[2-[2-(6-ethenylnaphthalen-2-yl)oxyethoxy]ethyl]phenoxy]sulfonyl-1,1,2,2-tetrafluoroethanesulfonic acid?

2-[4-[2-[2-(6-ethenylnaphthalen-2-yl)oxyethoxy]ethyl]phenoxy]sulfonyl-1,1,2,2-tetrafluoroethanesulfonic acid has a molecular weight of 578.56 g/mol, XLogP of 4.90, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-(6-ethenylnaphthalen-2-yl)oxyethoxy]ethyl]phenoxy]sulfonyl-1,1,2,2-tetrafluoroethanesulfonic acid is sourced from PubChem (CID 126575317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).