sodium 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate

C12H10F12NNaO4S — CID 58527745

About sodium 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate

sodium 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate (PubChem CID 58527745) has the molecular formula C12H10F12NNaO4S and a molecular weight of 515.25 g/mol. Its IUPAC name is sodium 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

• Compound Name: sodium 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
• PubChem CID: 58527745
• Molecular Formula: C12H10F12NNaO4S
• Molecular Weight: 515.25 g/mol
• Exact Mass: 515.00
• IUPAC Name: sodium 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
• SMILES: O=C(OC(C(F)(F)F)C(F)(F)F)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)[C-](F)F)CC1.[Na+]
• InChI: InChI=1S/C12H10F12NO4S.Na/c13-8(14)9(15,16)12(23,24)30(27,28)25-3-1-5(2-4-25)6(26)29-7(10(17,18)19)11(20,21)22;/h5,7H,1-4H2;/q-1;+1
• InChIKey: MDWWBPUAJPMCIZ-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.25
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate?

The IUPAC name of sodium 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate (CID 58527745) is sodium 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate.

What is the SMILES notation for sodium 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate?

The canonical SMILES for sodium 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)[C-](F)F)CC1.[Na+].

What is the InChIKey of sodium 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate?

The InChIKey is MDWWBPUAJPMCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F12NO4S.Na/c13-8(14)9(15,16)12(23,24)30(27,28)25-3-1-5(2-4-25)6(26)29-7(10(17,18)19)11(20,21)22;/h5,7H,1-4H2;/q-1;+1.

What are the key properties of sodium 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate?

sodium 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate has a molecular weight of 515.25 g/mol, XLogP of 0.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 58527745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).