potassium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-henicosafluorododecane-1-sulfonate

C12H4F21KO3S — CID 134206795

About potassium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-henicosafluorododecane-1-sulfonate

potassium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-henicosafluorododecane-1-sulfonate (PubChem CID 134206795) has the molecular formula C12H4F21KO3S and a molecular weight of 666.28 g/mol. Its IUPAC name is potassium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-henicosafluorododecane-1-sulfonate.

Molecular Properties

• Compound Name: potassium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-henicosafluorododecane-1-sulfonate
• PubChem CID: 134206795
• Molecular Formula: C12H4F21KO3S
• Molecular Weight: 666.28 g/mol
• Exact Mass: 665.92
• IUPAC Name: potassium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-henicosafluorododecane-1-sulfonate
• SMILES: O=S(=O)([O-])C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F.[K+]
• InChI: InChI=1S/C12H5F21O3S.K/c13-1(3(15)16)2(14)5(18,19)7(22,23)9(26,27)11(30,31)12(32,33)10(28,29)8(24,25)6(20,21)4(17)37(34,35)36;/h1-4H,(H,34,35,36);/q;+1/p-1
• InChIKey: JNSPTYHWRPFFDA-UHFFFAOYSA-M
• XLogP: 2.85
• TPSA: 57.20 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.28
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of potassium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-henicosafluorododecane-1-sulfonate?

The IUPAC name of potassium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-henicosafluorododecane-1-sulfonate (CID 134206795) is potassium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-henicosafluorododecane-1-sulfonate.

What is the SMILES notation for potassium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-henicosafluorododecane-1-sulfonate?

The canonical SMILES for potassium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-henicosafluorododecane-1-sulfonate is O=S(=O)([O-])C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F.[K+].

What is the InChIKey of potassium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-henicosafluorododecane-1-sulfonate?

The InChIKey is JNSPTYHWRPFFDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H5F21O3S.K/c13-1(3(15)16)2(14)5(18,19)7(22,23)9(26,27)11(30,31)12(32,33)10(28,29)8(24,25)6(20,21)4(17)37(34,35)36;/h1-4H,(H,34,35,36);/q;+1/p-1.

What are the key properties of potassium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-henicosafluorododecane-1-sulfonate?

potassium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-henicosafluorododecane-1-sulfonate has a molecular weight of 666.28 g/mol, XLogP of 2.85, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-henicosafluorododecane-1-sulfonate is sourced from PubChem (CID 134206795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).