3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C18H27F6NO9S2 — CID 58364095

About 3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 58364095) has the molecular formula C18H27F6NO9S2 and a molecular weight of 579.53 g/mol. Its IUPAC name is 3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
• PubChem CID: 58364095
• Molecular Formula: C18H27F6NO9S2
• Molecular Weight: 579.53 g/mol
• Exact Mass: 579.10
• IUPAC Name: 3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
• SMILES: CCC(C)(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/C18H27F6NO9S2/c1-4-15(2,3)14(27)34-11-5-10-33-13(26)12-6-8-25(9-7-12)35(28,29)17(21,22)16(19,20)18(23,24)36(30,31)32/h12H,4-11H2,1-3H3,(H,30,31,32)
• InChIKey: VNTJKPRSVUKUNJ-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 144.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.53
LogP ≤ 5	2.65
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 3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?

The IUPAC name of 3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 58364095) is 3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

What is the SMILES notation for 3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?

The canonical SMILES for 3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is CCC(C)(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 3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?

The InChIKey is VNTJKPRSVUKUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F6NO9S2/c1-4-15(2,3)14(27)34-11-5-10-33-13(26)12-6-8-25(9-7-12)35(28,29)17(21,22)16(19,20)18(23,24)36(30,31)32/h12H,4-11H2,1-3H3,(H,30,31,32).

What are the key properties of 3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?

3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 579.53 g/mol, XLogP of 2.65, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 58364095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).