2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoate

C9H10F6NO5S- — CID 59817174

IUPAC2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoate
SMILESO=C(O[O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C9H11F6NO5S/c10-7(11,6(17)21-18)8(12,13)9(14,15)22(19,20)16-4-2-1-3-5-16/h18H,1-5H2/p-1
InChIKeyUUXCOIULTHVZEQ-UHFFFAOYSA-M
MW358.24 g/mol
LogP0.48
Rot. Bonds5

About 2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoate

2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoate (PubChem CID 59817174) has the molecular formula C9H10F6NO5S- and a molecular weight of 358.24 g/mol. Its IUPAC name is 2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoate.

Molecular Properties

Compound Name2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoate
PubChem CID59817174
Molecular FormulaC9H10F6NO5S-
Molecular Weight358.24 g/mol
Exact Mass358.02
IUPAC Name2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoate
SMILESO=C(O[O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C9H11F6NO5S/c10-7(11,6(17)21-18)8(12,13)9(14,15)22(19,20)16-4-2-1-3-5-16/h18H,1-5H2/p-1
InChIKeyUUXCOIULTHVZEQ-UHFFFAOYSA-M
XLogP0.48
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoate?
The IUPAC name of 2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoate (CID 59817174) is 2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoate.
What is the SMILES notation for 2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoate?
The canonical SMILES for 2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoate is O=C(O[O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.
What is the InChIKey of 2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoate?
The InChIKey is UUXCOIULTHVZEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11F6NO5S/c10-7(11,6(17)21-18)8(12,13)9(14,15)22(19,20)16-4-2-1-3-5-16/h18H,1-5H2/p-1.
What are the key properties of 2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoate?
2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoate has a molecular weight of 358.24 g/mol, XLogP of 0.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoate is sourced from PubChem (CID 59817174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).