1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid

C14H20F5NO7S — CID 129070594

About 1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 129070594) has the molecular formula C14H20F5NO7S and a molecular weight of 441.37 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid
• PubChem CID: 129070594
• Molecular Formula: C14H20F5NO7S
• Molecular Weight: 441.37 g/mol
• Exact Mass: 441.09
• IUPAC Name: 1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid
• SMILES: CC(C)(C)OC(=O)N1CCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)CC1
• InChI: InChI=1S/C14H20F5NO7S/c1-12(2,3)27-11(22)20-6-4-8(5-7-20)9(21)26-10(13(15,16)17)14(18,19)28(23,24)25/h8,10H,4-7H2,1-3H3,(H,23,24,25)
• InChIKey: MEHOGLVSDYOWNF-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.37
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid?

The IUPAC name of 1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid (CID 129070594) is 1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid.

What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid?

The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid is CC(C)(C)OC(=O)N1CCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)CC1.

What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid?

The InChIKey is MEHOGLVSDYOWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F5NO7S/c1-12(2,3)27-11(22)20-6-4-8(5-7-20)9(21)26-10(13(15,16)17)14(18,19)28(23,24)25/h8,10H,4-7H2,1-3H3,(H,23,24,25).

What are the key properties of 1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid?

1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 441.37 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 129070594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).