4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonylbutyl-trimethylazanium

C17H29F9NO2S+ — CID 58419057

About 4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonylbutyl-trimethylazanium

4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonylbutyl-trimethylazanium (PubChem CID 58419057) has the molecular formula C17H29F9NO2S+ and a molecular weight of 482.47 g/mol. Its IUPAC name is 4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonylbutyl-trimethylazanium.

Molecular Properties

• Compound Name: 4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonylbutyl-trimethylazanium
• PubChem CID: 58419057
• Molecular Formula: C17H29F9NO2S+
• Molecular Weight: 482.47 g/mol
• Exact Mass: 482.18
• IUPAC Name: 4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonylbutyl-trimethylazanium
• SMILES: CC(F)(CC(F)(F)CC(CCS(=O)(=O)CCCC[N+](C)(C)C)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C17H29F9NO2S/c1-14(18,17(24,25)26)12-15(19,20)11-13(16(21,22)23)7-10-30(28,29)9-6-5-8-27(2,3)4/h13H,5-12H2,1-4H3/q+1
• InChIKey: OBZHVAUTGKANOF-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.47
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonylbutyl-trimethylazanium?

The IUPAC name of 4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonylbutyl-trimethylazanium (CID 58419057) is 4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonylbutyl-trimethylazanium.

What is the SMILES notation for 4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonylbutyl-trimethylazanium?

The canonical SMILES for 4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonylbutyl-trimethylazanium is CC(F)(CC(F)(F)CC(CCS(=O)(=O)CCCC[N+](C)(C)C)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonylbutyl-trimethylazanium?

The InChIKey is OBZHVAUTGKANOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F9NO2S/c1-14(18,17(24,25)26)12-15(19,20)11-13(16(21,22)23)7-10-30(28,29)9-6-5-8-27(2,3)4/h13H,5-12H2,1-4H3/q+1.

What are the key properties of 4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonylbutyl-trimethylazanium?

4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonylbutyl-trimethylazanium has a molecular weight of 482.47 g/mol, XLogP of 5.16, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonylbutyl-trimethylazanium is sourced from PubChem (CID 58419057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).