1-(1,1,2,2,3,3-hexafluoro-3-methoxyperoxysulfanylpropyl)sulfonylpiperidine

C9H13F6NO5S2 — CID 58997826

IUPAC1-(1,1,2,2,3,3-hexafluoro-3-methoxyperoxysulfanylpropyl)sulfonylpiperidine
SMILESCOOOSC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C9H13F6NO5S2/c1-19-20-21-22-8(12,13)7(10,11)9(14,15)23(17,18)16-5-3-2-4-6-16/h2-6H2,1H3
InChIKeyQYBDCONQNYQJGM-UHFFFAOYSA-N
MW393.33 g/mol
LogP2.78
Rot. Bonds8

About 1-(1,1,2,2,3,3-hexafluoro-3-methoxyperoxysulfanylpropyl)sulfonylpiperidine

1-(1,1,2,2,3,3-hexafluoro-3-methoxyperoxysulfanylpropyl)sulfonylpiperidine (PubChem CID 58997826) has the molecular formula C9H13F6NO5S2 and a molecular weight of 393.33 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3-hexafluoro-3-methoxyperoxysulfanylpropyl)sulfonylpiperidine.

Molecular Properties

Compound Name1-(1,1,2,2,3,3-hexafluoro-3-methoxyperoxysulfanylpropyl)sulfonylpiperidine
PubChem CID58997826
Molecular FormulaC9H13F6NO5S2
Molecular Weight393.33 g/mol
Exact Mass393.01
IUPAC Name1-(1,1,2,2,3,3-hexafluoro-3-methoxyperoxysulfanylpropyl)sulfonylpiperidine
SMILESCOOOSC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C9H13F6NO5S2/c1-19-20-21-22-8(12,13)7(10,11)9(14,15)23(17,18)16-5-3-2-4-6-16/h2-6H2,1H3
InChIKeyQYBDCONQNYQJGM-UHFFFAOYSA-N
XLogP2.78
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,3,3-hexafluoro-3-methoxyperoxysulfanylpropyl)sulfonylpiperidine?
The IUPAC name of 1-(1,1,2,2,3,3-hexafluoro-3-methoxyperoxysulfanylpropyl)sulfonylpiperidine (CID 58997826) is 1-(1,1,2,2,3,3-hexafluoro-3-methoxyperoxysulfanylpropyl)sulfonylpiperidine.
What is the SMILES notation for 1-(1,1,2,2,3,3-hexafluoro-3-methoxyperoxysulfanylpropyl)sulfonylpiperidine?
The canonical SMILES for 1-(1,1,2,2,3,3-hexafluoro-3-methoxyperoxysulfanylpropyl)sulfonylpiperidine is COOOSC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.
What is the InChIKey of 1-(1,1,2,2,3,3-hexafluoro-3-methoxyperoxysulfanylpropyl)sulfonylpiperidine?
The InChIKey is QYBDCONQNYQJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F6NO5S2/c1-19-20-21-22-8(12,13)7(10,11)9(14,15)23(17,18)16-5-3-2-4-6-16/h2-6H2,1H3.
What are the key properties of 1-(1,1,2,2,3,3-hexafluoro-3-methoxyperoxysulfanylpropyl)sulfonylpiperidine?
1-(1,1,2,2,3,3-hexafluoro-3-methoxyperoxysulfanylpropyl)sulfonylpiperidine has a molecular weight of 393.33 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3-hexafluoro-3-methoxyperoxysulfanylpropyl)sulfonylpiperidine is sourced from PubChem (CID 58997826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).