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

C13H20F6N2O5S2 — CID 59594105

IUPAC1,1,2,2,3,3-hexafluoro-3-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid
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)
InChIKeyLZPMGEXOZBGXSI-UHFFFAOYSA-N
MW462.43 g/mol
LogP1.98
Rot. Bonds6

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

1,1,2,2,3,3-hexafluoro-3-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid (PubChem CID 59594105) has the molecular formula C13H20F6N2O5S2 and a molecular weight of 462.43 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid
PubChem CID59594105
Molecular FormulaC13H20F6N2O5S2
Molecular Weight462.43 g/mol
Exact Mass462.07
IUPAC Name1,1,2,2,3,3-hexafluoro-3-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid
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)
InChIKeyLZPMGEXOZBGXSI-UHFFFAOYSA-N
XLogP1.98
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid (CID 59594105) is 1,1,2,2,3,3-hexafluoro-3-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid 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-sulfonic acid?
The InChIKey is LZPMGEXOZBGXSI-UHFFFAOYSA-N. 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).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid has a molecular weight of 462.43 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-sulfonic acid is sourced from PubChem (CID 59594105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).