potassium 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate

C9H5F13KNO4S — CID 162396476

About potassium 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate

potassium 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate (PubChem CID 162396476) has the molecular formula C9H5F13KNO4S and a molecular weight of 509.28 g/mol. Its IUPAC name is potassium 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate.

Molecular Properties

• Compound Name: potassium 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate
• PubChem CID: 162396476
• Molecular Formula: C9H5F13KNO4S
• Molecular Weight: 509.28 g/mol
• Exact Mass: 508.94
• IUPAC Name: potassium 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate
• SMILES: CN(CC(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[K+]
• InChI: InChI=1S/C9H6F13NO4S.K/c1-23(2-3(24)25)28(26,27)9(21,22)7(16,17)5(12,13)4(10,11)6(14,15)8(18,19)20;/h2H2,1H3,(H,24,25);/q;+1/p-1
• InChIKey: BJCHQRMJXRUHFK-UHFFFAOYSA-M
• XLogP: -1.30
• TPSA: 77.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.28
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of potassium 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate?

The IUPAC name of potassium 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate (CID 162396476) is potassium 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate.

What is the SMILES notation for potassium 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate?

The canonical SMILES for potassium 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate is CN(CC(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[K+].

What is the InChIKey of potassium 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate?

The InChIKey is BJCHQRMJXRUHFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6F13NO4S.K/c1-23(2-3(24)25)28(26,27)9(21,22)7(16,17)5(12,13)4(10,11)6(14,15)8(18,19)20;/h2H2,1H3,(H,24,25);/q;+1/p-1.

What are the key properties of potassium 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate?

potassium 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate has a molecular weight of 509.28 g/mol, XLogP of -1.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate is sourced from PubChem (CID 162396476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).