3-[4-[1-[1-(6-ethenylnaphthalen-2-yl)oxybutoxy]ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C27H26F6O8S2 — CID 88586719

About 3-[4-[1-[1-(6-ethenylnaphthalen-2-yl)oxybutoxy]ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-[4-[1-[1-(6-ethenylnaphthalen-2-yl)oxybutoxy]ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 88586719) has the molecular formula C27H26F6O8S2 and a molecular weight of 656.62 g/mol. Its IUPAC name is 3-[4-[1-[1-(6-ethenylnaphthalen-2-yl)oxybutoxy]ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[4-[1-[1-(6-ethenylnaphthalen-2-yl)oxybutoxy]ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
• PubChem CID: 88586719
• Molecular Formula: C27H26F6O8S2
• Molecular Weight: 656.62 g/mol
• Exact Mass: 656.10
• IUPAC Name: 3-[4-[1-[1-(6-ethenylnaphthalen-2-yl)oxybutoxy]ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
• SMILES: C=Cc1ccc2cc(OC(CCC)OC(C)c3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc3)ccc2c1
• InChI: InChI=1S/C27H26F6O8S2/c1-4-6-24(40-23-14-11-20-15-18(5-2)7-8-21(20)16-23)39-17(3)19-9-12-22(13-10-19)41-43(37,38)27(32,33)25(28,29)26(30,31)42(34,35)36/h5,7-17,24H,2,4,6H2,1,3H3,(H,34,35,36)
• InChIKey: BFQNBUZDOOOVSY-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.62
LogP ≤ 5	7.18
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 3-[4-[1-[1-(6-ethenylnaphthalen-2-yl)oxybutoxy]ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?

The IUPAC name of 3-[4-[1-[1-(6-ethenylnaphthalen-2-yl)oxybutoxy]ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 88586719) is 3-[4-[1-[1-(6-ethenylnaphthalen-2-yl)oxybutoxy]ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

What is the SMILES notation for 3-[4-[1-[1-(6-ethenylnaphthalen-2-yl)oxybutoxy]ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?

The canonical SMILES for 3-[4-[1-[1-(6-ethenylnaphthalen-2-yl)oxybutoxy]ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is C=Cc1ccc2cc(OC(CCC)OC(C)c3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc3)ccc2c1.

What is the InChIKey of 3-[4-[1-[1-(6-ethenylnaphthalen-2-yl)oxybutoxy]ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?

The InChIKey is BFQNBUZDOOOVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6O8S2/c1-4-6-24(40-23-14-11-20-15-18(5-2)7-8-21(20)16-23)39-17(3)19-9-12-22(13-10-19)41-43(37,38)27(32,33)25(28,29)26(30,31)42(34,35)36/h5,7-17,24H,2,4,6H2,1,3H3,(H,34,35,36).

What are the key properties of 3-[4-[1-[1-(6-ethenylnaphthalen-2-yl)oxybutoxy]ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?

3-[4-[1-[1-(6-ethenylnaphthalen-2-yl)oxybutoxy]ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 656.62 g/mol, XLogP of 7.18, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[1-(6-ethenylnaphthalen-2-yl)oxybutoxy]ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 88586719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).