1,2,2,3,3,4,4,5,5,6,6,7,8,8-tetradecafluorooctane-1-sulfonate;tetraethylazanium

C16H23F14NO3S — CID 134206597

About 1,2,2,3,3,4,4,5,5,6,6,7,8,8-tetradecafluorooctane-1-sulfonate;tetraethylazanium

1,2,2,3,3,4,4,5,5,6,6,7,8,8-tetradecafluorooctane-1-sulfonate;tetraethylazanium (PubChem CID 134206597) has the molecular formula C16H23F14NO3S and a molecular weight of 575.40 g/mol. Its IUPAC name is 1,2,2,3,3,4,4,5,5,6,6,7,8,8-tetradecafluorooctane-1-sulfonate;tetraethylazanium.

Molecular Properties

• Compound Name: 1,2,2,3,3,4,4,5,5,6,6,7,8,8-tetradecafluorooctane-1-sulfonate;tetraethylazanium
• PubChem CID: 134206597
• Molecular Formula: C16H23F14NO3S
• Molecular Weight: 575.40 g/mol
• Exact Mass: 575.12
• IUPAC Name: 1,2,2,3,3,4,4,5,5,6,6,7,8,8-tetradecafluorooctane-1-sulfonate;tetraethylazanium
• SMILES: CC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)F
• InChI: InChI=1S/C8H4F14O3S.C8H20N/c9-1(2(10)11)4(13,14)6(17,18)8(21,22)7(19,20)5(15,16)3(12)26(23,24)25;1-5-9(6-2,7-3)8-4/h1-3H,(H,23,24,25);5-8H2,1-4H3/q;+1/p-1
• InChIKey: YOECAYZUNIWAHD-UHFFFAOYSA-M
• XLogP: 5.49
• TPSA: 57.20 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.40
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4,4,5,5,6,6,7,8,8-tetradecafluorooctane-1-sulfonate;tetraethylazanium?

The IUPAC name of 1,2,2,3,3,4,4,5,5,6,6,7,8,8-tetradecafluorooctane-1-sulfonate;tetraethylazanium (CID 134206597) is 1,2,2,3,3,4,4,5,5,6,6,7,8,8-tetradecafluorooctane-1-sulfonate;tetraethylazanium.

What is the SMILES notation for 1,2,2,3,3,4,4,5,5,6,6,7,8,8-tetradecafluorooctane-1-sulfonate;tetraethylazanium?

The canonical SMILES for 1,2,2,3,3,4,4,5,5,6,6,7,8,8-tetradecafluorooctane-1-sulfonate;tetraethylazanium is CC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)F.

What is the InChIKey of 1,2,2,3,3,4,4,5,5,6,6,7,8,8-tetradecafluorooctane-1-sulfonate;tetraethylazanium?

The InChIKey is YOECAYZUNIWAHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H4F14O3S.C8H20N/c9-1(2(10)11)4(13,14)6(17,18)8(21,22)7(19,20)5(15,16)3(12)26(23,24)25;1-5-9(6-2,7-3)8-4/h1-3H,(H,23,24,25);5-8H2,1-4H3/q;+1/p-1.

What are the key properties of 1,2,2,3,3,4,4,5,5,6,6,7,8,8-tetradecafluorooctane-1-sulfonate;tetraethylazanium?

1,2,2,3,3,4,4,5,5,6,6,7,8,8-tetradecafluorooctane-1-sulfonate;tetraethylazanium has a molecular weight of 575.40 g/mol, XLogP of 5.49, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,2,3,3,4,4,5,5,6,6,7,8,8-tetradecafluorooctane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 134206597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).