piperidin-1-yl 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate

C9H11F9N2O7S3 — CID 138623084

IUPACpiperidin-1-yl 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)ON1CCCCC1)C(F)(F)F
InChIInChI=1S/C9H11F9N2O7S3/c10-6(11,7(12,13)28(21,22)19-29(23,24)9(16,17)18)8(14,15)30(25,26)27-20-4-2-1-3-5-20/h19H,1-5H2
InChIKeyVETLCKXBOSFRRV-UHFFFAOYSA-N
MW526.38 g/mol
LogP1.32
Rot. Bonds8

About piperidin-1-yl 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate

piperidin-1-yl 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate (PubChem CID 138623084) has the molecular formula C9H11F9N2O7S3 and a molecular weight of 526.38 g/mol. Its IUPAC name is piperidin-1-yl 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate.

Molecular Properties

Compound Namepiperidin-1-yl 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
PubChem CID138623084
Molecular FormulaC9H11F9N2O7S3
Molecular Weight526.38 g/mol
Exact Mass525.96
IUPAC Namepiperidin-1-yl 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)ON1CCCCC1)C(F)(F)F
InChIInChI=1S/C9H11F9N2O7S3/c10-6(11,7(12,13)28(21,22)19-29(23,24)9(16,17)18)8(14,15)30(25,26)27-20-4-2-1-3-5-20/h19H,1-5H2
InChIKeyVETLCKXBOSFRRV-UHFFFAOYSA-N
XLogP1.32
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.38
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate?
The IUPAC name of piperidin-1-yl 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate (CID 138623084) is piperidin-1-yl 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate.
What is the SMILES notation for piperidin-1-yl 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate?
The canonical SMILES for piperidin-1-yl 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate is O=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)ON1CCCCC1)C(F)(F)F.
What is the InChIKey of piperidin-1-yl 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate?
The InChIKey is VETLCKXBOSFRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F9N2O7S3/c10-6(11,7(12,13)28(21,22)19-29(23,24)9(16,17)18)8(14,15)30(25,26)27-20-4-2-1-3-5-20/h19H,1-5H2.
What are the key properties of piperidin-1-yl 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate?
piperidin-1-yl 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate has a molecular weight of 526.38 g/mol, XLogP of 1.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate is sourced from PubChem (CID 138623084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).