2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoic acid

C9H11F6NO5S — CID 59817175

IUPAC2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoic acid
SMILESO=C(OO)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
InChIKeyUUXCOIULTHVZEQ-UHFFFAOYSA-N
MW359.24 g/mol
LogP1.68
Rot. Bonds5

About 2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoic acid

2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoic acid (PubChem CID 59817175) has the molecular formula C9H11F6NO5S and a molecular weight of 359.24 g/mol. Its IUPAC name is 2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoic acid.

Molecular Properties

Compound Name2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoic acid
PubChem CID59817175
Molecular FormulaC9H11F6NO5S
Molecular Weight359.24 g/mol
Exact Mass359.03
IUPAC Name2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoic acid
SMILESO=C(OO)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
InChIKeyUUXCOIULTHVZEQ-UHFFFAOYSA-N
XLogP1.68
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
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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Related Compounds

3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 87431538
3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-thiol
CID 89345835
(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide
CID 58051951
1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)azepane
CID 126638181
1-(1,1,2,2,3,3-hexafluoro-3-oxidoperoxysulfanylpropyl)sulfonylpiperidine
CID 59672420
1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonyl-4-piperidin-1-ylpiperidine
CID 89349426
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexaneperoxoic acid
CID 14492204
1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;triphenylphosphane
CID 171922818
N-[difluoro(piperidin-1-ylsulfonyl)methyl]sulfonyl-2,2,2-trifluoroacetamide
CID 88855230
trifluoromethylsulfonyl 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonate
CID 134286034
2,2-difluoro-2-[(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonylsulfamoyl]-N-(2-hydroxyethyl)-N-propylacetamide
CID 91568106
4-deuterio-1-(trifluoromethylsulfonyl)piperidine
CID 175981721

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoic acid?
The IUPAC name of 2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoic acid (CID 59817175) is 2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoic acid.
What is the SMILES notation for 2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoic acid?
The canonical SMILES for 2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoic acid is O=C(OO)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-ylsulfonylbutaneperoxoic acid?
The InChIKey is UUXCOIULTHVZEQ-UHFFFAOYSA-N. 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.
What are the key properties of 2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoic acid?
2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoic acid has a molecular weight of 359.24 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 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-ylsulfonylbutaneperoxoic acid is sourced from PubChem (CID 59817175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).