1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tetrakis(triphenylsulfanium)

C125H128F6N6O19S7+2 — CID 161176461

IUPAC1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tetrakis(triphenylsulfanium)
SMILESCOc1ccc2c(c1)OCCOCCOCCOCCOCCO2.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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15S.C17H26O7.C12H15OS.C7H10F6N2O5S2.C6H11NO2.C6H5NO2.C5H4N2O2/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-18-15-2-3-16-17(14-15)24-13-11-22-9-7-20-5-4-19-6-8-21-10-12-23-16;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/h4*1-15H;2-3,14H,4-13H2,1H3;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)/q4*+1;;+1;;;;/p-3
InChIKeyURWKXPBMXUAFOC-UHFFFAOYSA-K
MW2356.88 g/mol
LogP19.89
Rot. Bonds24

About 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tetrakis(triphenylsulfanium)

1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tetrakis(triphenylsulfanium) (PubChem CID 161176461) has the molecular formula C125H128F6N6O19S7+2 and a molecular weight of 2356.88 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tetrakis(triphenylsulfanium).

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tetrakis(triphenylsulfanium)
PubChem CID161176461
Molecular FormulaC125H128F6N6O19S7+2
Molecular Weight2356.88 g/mol
Exact Mass2354.72
IUPAC Name1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tetrakis(triphenylsulfanium)
SMILESCOc1ccc2c(c1)OCCOCCOCCOCCOCCO2.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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15S.C17H26O7.C12H15OS.C7H10F6N2O5S2.C6H11NO2.C6H5NO2.C5H4N2O2/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-18-15-2-3-16-17(14-15)24-13-11-22-9-7-20-5-4-19-6-8-21-10-12-23-16;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/h4*1-15H;2-3,14H,4-13H2,1H3;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)/q4*+1;;+1;;;;/p-3
InChIKeyURWKXPBMXUAFOC-UHFFFAOYSA-K
XLogP19.89
TPSA356.55 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002356.88
LogP ≤ 519.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

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;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tetrakis(triphenylsulfanium) with MolForge

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Related Compounds

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
(Cyclohexylmethylamino)methanesulfonate;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-morpholin-4-yl-3-oxidoperoxysulfanylpropan-2-ol;3-oxidoperoxysulfanylpropan-1-amine;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;pyridine-2-carboxylate;pentakis(triphenylsulfanium);bromide
CID 160430809
Ethenyl-hydroxy-methylidene-lambda4-sulfane;2-[2-hydroxyethyl(methyl)amino]ethanol;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;methylcyclohexane;4-oxidoperoxymorpholine;3-oxidoperoxysulfanylpropan-1-amine;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;pyridine-2-carboxylate;pentakis(triphenylsulfanium)
CID 161186824

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tetrakis(triphenylsulfanium)?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tetrakis(triphenylsulfanium) (CID 161176461) is 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tetrakis(triphenylsulfanium).
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tetrakis(triphenylsulfanium)?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tetrakis(triphenylsulfanium) is COc1ccc2c(c1)OCCOCCOCCOCCOCCO2.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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tetrakis(triphenylsulfanium)?
The InChIKey is URWKXPBMXUAFOC-UHFFFAOYSA-K. The full InChI is InChI=1S/4C18H15S.C17H26O7.C12H15OS.C7H10F6N2O5S2.C6H11NO2.C6H5NO2.C5H4N2O2/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-18-15-2-3-16-17(14-15)24-13-11-22-9-7-20-5-4-19-6-8-21-10-12-23-16;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/h4*1-15H;2-3,14H,4-13H2,1H3;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)/q4*+1;;+1;;;;/p-3.
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tetrakis(triphenylsulfanium)?
1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tetrakis(triphenylsulfanium) has a molecular weight of 2356.88 g/mol, XLogP of 19.89, 24 rotatable bonds, 3 hydrogen bond donors, and 23 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;20-methoxy-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-2-carboxylate;tetrakis(triphenylsulfanium) is sourced from PubChem (CID 161176461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).