1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid

C15H23F6NO7S2 — CID 122434061

About 1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid (PubChem CID 122434061) has the molecular formula C15H23F6NO7S2 and a molecular weight of 507.47 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
• PubChem CID: 122434061
• Molecular Formula: C15H23F6NO7S2
• Molecular Weight: 507.47 g/mol
• Exact Mass: 507.08
• IUPAC Name: 1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
• SMILES: CCC(C)C(=O)OCCC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1
• InChI: InChI=1S/C15H23F6NO7S2/c1-3-10(2)12(23)29-9-6-11-4-7-22(8-5-11)30(24,25)14(18,19)13(16,17)15(20,21)31(26,27)28/h10-11H,3-9H2,1-2H3,(H,26,27,28)
• InChIKey: UIJCEIIYDAHKCX-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 118.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.47
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid?

The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid (CID 122434061) is 1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid.

What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid?

The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid is CCC(C)C(=O)OCCC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1.

What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid?

The InChIKey is UIJCEIIYDAHKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F6NO7S2/c1-3-10(2)12(23)29-9-6-11-4-7-22(8-5-11)30(24,25)14(18,19)13(16,17)15(20,21)31(26,27)28/h10-11H,3-9H2,1-2H3,(H,26,27,28).

What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid?

1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid has a molecular weight of 507.47 g/mol, XLogP of 2.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3-hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 122434061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).