lithium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-icosafluorododecane-1-sulfonate

C12H5F20LiO3S — CID 134207622

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

lithium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-icosafluorododecane-1-sulfonate (PubChem CID 134207622) has the molecular formula C12H5F20LiO3S and a molecular weight of 616.14 g/mol. Its IUPAC name is lithium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-icosafluorododecane-1-sulfonate.

Molecular Properties

• Compound Name: lithium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-icosafluorododecane-1-sulfonate
• PubChem CID: 134207622
• Molecular Formula: C12H5F20LiO3S
• Molecular Weight: 616.14 g/mol
• Exact Mass: 615.98
• IUPAC Name: lithium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-icosafluorododecane-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)C(F)C(F)C(F)F.[Li+]
• InChI: InChI=1S/C12H6F20O3S.Li/c13-1(2(14)4(16)17)3(15)6(19,20)8(23,24)10(27,28)12(31,32)11(29,30)9(25,26)7(21,22)5(18)36(33,34)35;/h1-5H,(H,33,34,35);/q;+1/p-1
• InChIKey: WZNPYAAURCHJED-UHFFFAOYSA-M
• XLogP: 2.56
• TPSA: 57.20 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.14
LogP ≤ 5	2.56
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 lithium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-icosafluorododecane-1-sulfonate?

The IUPAC name of lithium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-icosafluorododecane-1-sulfonate (CID 134207622) is lithium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-icosafluorododecane-1-sulfonate.

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

The canonical SMILES for lithium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-icosafluorododecane-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)C(F)C(F)C(F)F.[Li+].

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

The InChIKey is WZNPYAAURCHJED-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H6F20O3S.Li/c13-1(2(14)4(16)17)3(15)6(19,20)8(23,24)10(27,28)12(31,32)11(29,30)9(25,26)7(21,22)5(18)36(33,34)35;/h1-5H,(H,33,34,35);/q;+1/p-1.

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

lithium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-icosafluorododecane-1-sulfonate has a molecular weight of 616.14 g/mol, XLogP of 2.56, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for lithium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-icosafluorododecane-1-sulfonate is sourced from PubChem (CID 134207622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).