(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide

C9H10F9N2O4S2- — CID 58051951

IUPAC(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide
SMILESO=S(=O)([N-]C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C9H10F9N2O4S2/c10-6(11,7(12,13)25(21,22)19-9(16,17)18)8(14,15)26(23,24)20-4-2-1-3-5-20/h1-5H2/q-1
InChIKeyJBLAGOVVQFJDGK-UHFFFAOYSA-N
MW445.31 g/mol
LogP2.85
Rot. Bonds6

About (1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide

(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide (PubChem CID 58051951) has the molecular formula C9H10F9N2O4S2- and a molecular weight of 445.31 g/mol. Its IUPAC name is (1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide.

Molecular Properties

Compound Name(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide
PubChem CID58051951
Molecular FormulaC9H10F9N2O4S2-
Molecular Weight445.31 g/mol
Exact Mass444.99
IUPAC Name(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide
SMILESO=S(=O)([N-]C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C9H10F9N2O4S2/c10-6(11,7(12,13)25(21,22)19-9(16,17)18)8(14,15)26(23,24)20-4-2-1-3-5-20/h1-5H2/q-1
InChIKeyJBLAGOVVQFJDGK-UHFFFAOYSA-N
XLogP2.85
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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-(1,1,2,2,3,3-hexafluoropropylsulfonyl)azepane
CID 126638181
2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoic acid
CID 59817175
1-(1,1,2,2,3,3-hexafluoro-3-oxidoperoxysulfanylpropyl)sulfonylpiperidine
CID 59672420
1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;triphenylphosphane
CID 171922818
2,2-difluoro-2-[(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonylsulfamoyl]-N-(2-hydroxyethyl)-N-propylacetamide
CID 91568106
[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide
CID 162446313
trifluoromethylsulfonyl 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonate
CID 134286034
[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]-oxido-bis(sulfanylidene)-λ6-sulfane
CID 140657152
4-deuterio-1-(trifluoromethylsulfonyl)piperidine
CID 175981721
1,1-dimethyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-ium iodide
CID 154928651

Frequently Asked Questions

What is the IUPAC name of (1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide?
The IUPAC name of (1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide (CID 58051951) is (1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide.
What is the SMILES notation for (1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide?
The canonical SMILES for (1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide is O=S(=O)([N-]C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.
What is the InChIKey of (1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide?
The InChIKey is JBLAGOVVQFJDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F9N2O4S2/c10-6(11,7(12,13)25(21,22)19-9(16,17)18)8(14,15)26(23,24)20-4-2-1-3-5-20/h1-5H2/q-1.
What are the key properties of (1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide?
(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide has a molecular weight of 445.31 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide is sourced from PubChem (CID 58051951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).