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

C26H26F4O8S2 — CID 88579039

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

2-[4-[1-[1-(6-ethenylnaphthalen-2-yl)oxybutoxy]ethyl]phenoxy]sulfonyl-1,1,2,2-tetrafluoroethanesulfonic acid (PubChem CID 88579039) has the molecular formula C26H26F4O8S2 and a molecular weight of 606.61 g/mol. Its IUPAC name is 2-[4-[1-[1-(6-ethenylnaphthalen-2-yl)oxybutoxy]ethyl]phenoxy]sulfonyl-1,1,2,2-tetrafluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[1-[1-(6-ethenylnaphthalen-2-yl)oxybutoxy]ethyl]phenoxy]sulfonyl-1,1,2,2-tetrafluoroethanesulfonic acid
• PubChem CID: 88579039
• Molecular Formula: C26H26F4O8S2
• Molecular Weight: 606.61 g/mol
• Exact Mass: 606.10
• IUPAC Name: 2-[4-[1-[1-(6-ethenylnaphthalen-2-yl)oxybutoxy]ethyl]phenoxy]sulfonyl-1,1,2,2-tetrafluoroethanesulfonic acid
• SMILES: C=Cc1ccc2cc(OC(CCC)OC(C)c3ccc(OS(=O)(=O)C(F)(F)C(F)(F)S(=O)(=O)O)cc3)ccc2c1
• InChI: InChI=1S/C26H26F4O8S2/c1-4-6-24(37-23-14-11-20-15-18(5-2)7-8-21(20)16-23)36-17(3)19-9-12-22(13-10-19)38-40(34,35)26(29,30)25(27,28)39(31,32)33/h5,7-17,24H,2,4,6H2,1,3H3,(H,31,32,33)
• InChIKey: QNCACCNCCCBUEU-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.61
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-[1-[1-(6-ethenylnaphthalen-2-yl)oxybutoxy]ethyl]phenoxy]sulfonyl-1,1,2,2-tetrafluoroethanesulfonic acid?

The IUPAC name of 2-[4-[1-[1-(6-ethenylnaphthalen-2-yl)oxybutoxy]ethyl]phenoxy]sulfonyl-1,1,2,2-tetrafluoroethanesulfonic acid (CID 88579039) is 2-[4-[1-[1-(6-ethenylnaphthalen-2-yl)oxybutoxy]ethyl]phenoxy]sulfonyl-1,1,2,2-tetrafluoroethanesulfonic acid.

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

The canonical SMILES for 2-[4-[1-[1-(6-ethenylnaphthalen-2-yl)oxybutoxy]ethyl]phenoxy]sulfonyl-1,1,2,2-tetrafluoroethanesulfonic acid is C=Cc1ccc2cc(OC(CCC)OC(C)c3ccc(OS(=O)(=O)C(F)(F)C(F)(F)S(=O)(=O)O)cc3)ccc2c1.

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

The InChIKey is QNCACCNCCCBUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4O8S2/c1-4-6-24(37-23-14-11-20-15-18(5-2)7-8-21(20)16-23)36-17(3)19-9-12-22(13-10-19)38-40(34,35)26(29,30)25(27,28)39(31,32)33/h5,7-17,24H,2,4,6H2,1,3H3,(H,31,32,33).

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

2-[4-[1-[1-(6-ethenylnaphthalen-2-yl)oxybutoxy]ethyl]phenoxy]sulfonyl-1,1,2,2-tetrafluoroethanesulfonic acid has a molecular weight of 606.61 g/mol, XLogP of 6.55, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[1-(6-ethenylnaphthalen-2-yl)oxybutoxy]ethyl]phenoxy]sulfonyl-1,1,2,2-tetrafluoroethanesulfonic acid is sourced from PubChem (CID 88579039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).