ethane;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tris(triphenylsulfanium)

C92H93F6N6O12S6+ — CID 161216983

About ethane;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tris(triphenylsulfanium)

ethane;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tris(triphenylsulfanium) (PubChem CID 161216983) has the molecular formula C92H93F6N6O12S6+ and a molecular weight of 1781.18 g/mol. Its IUPAC name is ethane;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: ethane;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tris(triphenylsulfanium)
• PubChem CID: 161216983
• Molecular Formula: C92H93F6N6O12S6+
• Molecular Weight: 1781.18 g/mol
• Exact Mass: 1779.51
• IUPAC Name: ethane;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tris(triphenylsulfanium)
• SMILES: CC.O=C(C[S+]1CCCC1)c1ccccc1.O=C([O-])C1CCNCC1.O=C([O-])c1ccccn1.O=C([O-])c1cnccn1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/3C18H15S.C12H15OS.C7H10F6N2O5S2.C6H11NO2.C6H5NO2.C5H4N2O2.C2H6/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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)5-1-3-7-4-2-5;8-6(9)5-3-1-2-4-7-5;8-5(9)4-3-6-1-2-7-4;1-2/h3*1-15H;1-3,6-7H,4-5,8-10H2;14H,1-4H2,(H,18,19,20);5,7H,1-4H2,(H,8,9);1-4H,(H,8,9);1-3H,(H,8,9);1-2H3/q4*+1;;;;;/p-3
• InChIKey: UWZONBBTTYSGLE-UHFFFAOYSA-K
• XLogP: 14.60
• TPSA: 291.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1781.18
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of ethane;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tris(triphenylsulfanium)?

The IUPAC name of ethane;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tris(triphenylsulfanium) (CID 161216983) is ethane;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tris(triphenylsulfanium).

What is the SMILES notation for ethane;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tris(triphenylsulfanium)?

The canonical SMILES for ethane;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tris(triphenylsulfanium) is CC.O=C(C[S+]1CCCC1)c1ccccc1.O=C([O-])C1CCNCC1.O=C([O-])c1ccccn1.O=C([O-])c1cnccn1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of ethane;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tris(triphenylsulfanium)?

The InChIKey is UWZONBBTTYSGLE-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H15S.C12H15OS.C7H10F6N2O5S2.C6H11NO2.C6H5NO2.C5H4N2O2.C2H6/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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)5-1-3-7-4-2-5;8-6(9)5-3-1-2-4-7-5;8-5(9)4-3-6-1-2-7-4;1-2/h3*1-15H;1-3,6-7H,4-5,8-10H2;14H,1-4H2,(H,18,19,20);5,7H,1-4H2,(H,8,9);1-4H,(H,8,9);1-3H,(H,8,9);1-2H3/q4*+1;;;;;/p-3.

What are the key properties of ethane;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tris(triphenylsulfanium)?

ethane;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tris(triphenylsulfanium) has a molecular weight of 1781.18 g/mol, XLogP of 14.60, 20 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tris(triphenylsulfanium) is sourced from PubChem (CID 161216983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).