potassium 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl(methyl)amino]acetate

C13H5F21KNO4S — CID 162396498

About potassium 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl(methyl)amino]acetate

potassium 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl(methyl)amino]acetate (PubChem CID 162396498) has the molecular formula C13H5F21KNO4S and a molecular weight of 709.31 g/mol. Its IUPAC name is potassium 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl(methyl)amino]acetate.

Molecular Properties

• Compound Name: potassium 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl(methyl)amino]acetate
• PubChem CID: 162396498
• Molecular Formula: C13H5F21KNO4S
• Molecular Weight: 709.31 g/mol
• Exact Mass: 708.92
• IUPAC Name: potassium 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl(methyl)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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[K+]
• InChI: InChI=1S/C13H6F21NO4S.K/c1-35(2-3(36)37)40(38,39)13(33,34)11(28,29)9(24,25)7(20,21)5(16,17)4(14,15)6(18,19)8(22,23)10(26,27)12(30,31)32;/h2H2,1H3,(H,36,37);/q;+1/p-1
• InChIKey: FUJSPBVTUAEBDF-UHFFFAOYSA-M
• XLogP: 1.24
• TPSA: 77.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.31
LogP ≤ 5	1.24
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-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl(methyl)amino]acetate?

The IUPAC name of potassium 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl(methyl)amino]acetate (CID 162396498) is potassium 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl(methyl)amino]acetate.

What is the SMILES notation for potassium 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl(methyl)amino]acetate?

The canonical SMILES for potassium 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl(methyl)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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[K+].

What is the InChIKey of potassium 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl(methyl)amino]acetate?

The InChIKey is FUJSPBVTUAEBDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H6F21NO4S.K/c1-35(2-3(36)37)40(38,39)13(33,34)11(28,29)9(24,25)7(20,21)5(16,17)4(14,15)6(18,19)8(22,23)10(26,27)12(30,31)32;/h2H2,1H3,(H,36,37);/q;+1/p-1.

What are the key properties of potassium 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl(methyl)amino]acetate?

potassium 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl(methyl)amino]acetate has a molecular weight of 709.31 g/mol, XLogP of 1.24, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl(methyl)amino]acetate is sourced from PubChem (CID 162396498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).