1,1,2,2,3,3-hexafluoro-3-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpropane-1-sulfonate

C13H19F6N2O5S2- — CID 59594104

IUPAC1,1,2,2,3,3-hexafluoro-3-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C13H20F6N2O5S2/c14-11(15,13(18,19)28(24,25)26)12(16,17)27(22,23)21-8-4-10(5-9-21)20-6-2-1-3-7-20/h10H,1-9H2,(H,24,25,26)/p-1
InChIKeyLZPMGEXOZBGXSI-UHFFFAOYSA-M
MW461.43 g/mol
LogP1.63
Rot. Bonds6

About 1,1,2,2,3,3-hexafluoro-3-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpropane-1-sulfonate

1,1,2,2,3,3-hexafluoro-3-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpropane-1-sulfonate (PubChem CID 59594104) has the molecular formula C13H19F6N2O5S2- and a molecular weight of 461.43 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpropane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpropane-1-sulfonate
PubChem CID59594104
Molecular FormulaC13H19F6N2O5S2-
Molecular Weight461.43 g/mol
Exact Mass461.06
IUPAC Name1,1,2,2,3,3-hexafluoro-3-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C13H20F6N2O5S2/c14-11(15,13(18,19)28(24,25)26)12(16,17)27(22,23)21-8-4-10(5-9-21)20-6-2-1-3-7-20/h10H,1-9H2,(H,24,25,26)/p-1
InChIKeyLZPMGEXOZBGXSI-UHFFFAOYSA-M
XLogP1.63
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,2,2,3,3-hexafluoro-3-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpropane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpropane-1-sulfonate?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpropane-1-sulfonate (CID 59594104) is 1,1,2,2,3,3-hexafluoro-3-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpropane-1-sulfonate.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpropane-1-sulfonate?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpropane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpropane-1-sulfonate?
The InChIKey is LZPMGEXOZBGXSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20F6N2O5S2/c14-11(15,13(18,19)28(24,25)26)12(16,17)27(22,23)21-8-4-10(5-9-21)20-6-2-1-3-7-20/h10H,1-9H2,(H,24,25,26)/p-1.
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpropane-1-sulfonate?
1,1,2,2,3,3-hexafluoro-3-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpropane-1-sulfonate has a molecular weight of 461.43 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpropane-1-sulfonate is sourced from PubChem (CID 59594104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).