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

C16H23F6NO9S2 — CID 118638203

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

1,1,2,2,3,3-hexafluoro-3-[3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid (PubChem CID 118638203) has the molecular formula C16H23F6NO9S2 and a molecular weight of 551.48 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,2,2,3,3-hexafluoro-3-[3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
• PubChem CID: 118638203
• Molecular Formula: C16H23F6NO9S2
• Molecular Weight: 551.48 g/mol
• Exact Mass: 551.07
• IUPAC Name: 1,1,2,2,3,3-hexafluoro-3-[3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
• SMILES: CCC(C)C(=O)OCCOC(=O)C1CCCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)C1
• InChI: InChI=1S/C16H23F6NO9S2/c1-3-10(2)12(24)31-7-8-32-13(25)11-5-4-6-23(9-11)33(26,27)15(19,20)14(17,18)16(21,22)34(28,29)30/h10-11H,3-9H2,1-2H3,(H,28,29,30)
• InChIKey: TUXLAARJVLYLAS-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 144.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.48
LogP ≤ 5	1.87
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-[3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid?

The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid (CID 118638203) is 1,1,2,2,3,3-hexafluoro-3-[3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid.

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

The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid is CCC(C)C(=O)OCCOC(=O)C1CCCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)C1.

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

The InChIKey is TUXLAARJVLYLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F6NO9S2/c1-3-10(2)12(24)31-7-8-32-13(25)11-5-4-6-23(9-11)33(26,27)15(19,20)14(17,18)16(21,22)34(28,29)30/h10-11H,3-9H2,1-2H3,(H,28,29,30).

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

1,1,2,2,3,3-hexafluoro-3-[3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid has a molecular weight of 551.48 g/mol, XLogP of 1.87, 11 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-[3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 118638203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).