1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);pyridine-3-carboxylate

C37H44F6N3O9S4+ — CID 165076196

IUPAC1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);pyridine-3-carboxylate
SMILESO=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C([O-])c1cccnc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1
InChIInChI=1S/2C12H15OS.C7H10F6N2O5S2.C6H5NO2/c2*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;8-5(9,7(12,13)22(18,19)20)6(10,11)21(16,17)15-3-1-14-2-4-15;8-6(9)5-2-1-3-7-4-5/h2*1-3,6-7H,4-5,8-10H2;14H,1-4H2,(H,18,19,20);1-4H,(H,8,9)/q2*+1;;/p-1
InChIKeyUIOAHYDSXFJFSA-UHFFFAOYSA-M
MW917.03 g/mol
LogP3.94
Rot. Bonds12

About 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);pyridine-3-carboxylate

1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);pyridine-3-carboxylate (PubChem CID 165076196) has the molecular formula C37H44F6N3O9S4+ and a molecular weight of 917.03 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);pyridine-3-carboxylate.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);pyridine-3-carboxylate
PubChem CID165076196
Molecular FormulaC37H44F6N3O9S4+
Molecular Weight917.03 g/mol
Exact Mass916.19
IUPAC Name1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);pyridine-3-carboxylate
SMILESO=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C([O-])c1cccnc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1
InChIInChI=1S/2C12H15OS.C7H10F6N2O5S2.C6H5NO2/c2*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;8-5(9,7(12,13)22(18,19)20)6(10,11)21(16,17)15-3-1-14-2-4-15;8-6(9)5-2-1-3-7-4-5/h2*1-3,6-7H,4-5,8-10H2;14H,1-4H2,(H,18,19,20);1-4H,(H,8,9)/q2*+1;;/p-1
InChIKeyUIOAHYDSXFJFSA-UHFFFAOYSA-M
XLogP3.94
TPSA190.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500917.03
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);pyridine-3-carboxylate with MolForge

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Related Compounds

N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;N-[(dimethylamino)methylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);N-(piperidin-1-ylmethylsulfonyl)ethanesulfonamide;pyridine-3-carboxylate;tris(triphenylsulfanium)
CID 157444724
(4-Butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(pyridine-3-carboxylate)
CID 159641173
1,1,2,2,3,3-Hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(pyridine-3-carboxylate)
CID 162021863

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);pyridine-3-carboxylate?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);pyridine-3-carboxylate (CID 165076196) is 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);pyridine-3-carboxylate.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);pyridine-3-carboxylate?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);pyridine-3-carboxylate is O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C([O-])c1cccnc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);pyridine-3-carboxylate?
The InChIKey is UIOAHYDSXFJFSA-UHFFFAOYSA-M. The full InChI is InChI=1S/2C12H15OS.C7H10F6N2O5S2.C6H5NO2/c2*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;8-5(9,7(12,13)22(18,19)20)6(10,11)21(16,17)15-3-1-14-2-4-15;8-6(9)5-2-1-3-7-4-5/h2*1-3,6-7H,4-5,8-10H2;14H,1-4H2,(H,18,19,20);1-4H,(H,8,9)/q2*+1;;/p-1.
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);pyridine-3-carboxylate?
1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);pyridine-3-carboxylate has a molecular weight of 917.03 g/mol, XLogP of 3.94, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);pyridine-3-carboxylate is sourced from PubChem (CID 165076196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).