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

C17H25F6NO9S2 — CID 118638242

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

1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid (PubChem CID 118638242) has the molecular formula C17H25F6NO9S2 and a molecular weight of 565.51 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
• PubChem CID: 118638242
• Molecular Formula: C17H25F6NO9S2
• Molecular Weight: 565.51 g/mol
• Exact Mass: 565.09
• IUPAC Name: 1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
• SMILES: CCC(C)C(=O)OCCCOC(=O)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1
• InChI: InChI=1S/C17H25F6NO9S2/c1-3-11(2)13(25)32-9-4-10-33-14(26)12-5-7-24(8-6-12)34(27,28)16(20,21)15(18,19)17(22,23)35(29,30)31/h11-12H,3-10H2,1-2H3,(H,29,30,31)
• InChIKey: QHXWMHVXXAZVEY-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 144.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.51
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(2-methylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid?

The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid (CID 118638242) is 1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid.

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

The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid is CCC(C)C(=O)OCCCOC(=O)C1CCN(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-[3-(2-methylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid?

The InChIKey is QHXWMHVXXAZVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F6NO9S2/c1-3-11(2)13(25)32-9-4-10-33-14(26)12-5-7-24(8-6-12)34(27,28)16(20,21)15(18,19)17(22,23)35(29,30)31/h11-12H,3-10H2,1-2H3,(H,29,30,31).

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

1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid has a molecular weight of 565.51 g/mol, XLogP of 2.26, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 118638242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).