diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;3-methyl-5-(trifluoromethyl)benzoate;tris(triphenylsulfanium)

C117H120F15N4O15S8+3 — CID 158433020

About diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;3-methyl-5-(trifluoromethyl)benzoate;tris(triphenylsulfanium)

diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;3-methyl-5-(trifluoromethyl)benzoate;tris(triphenylsulfanium) (PubChem CID 158433020) has the molecular formula C117H120F15N4O15S8+3 and a molecular weight of 2363.77 g/mol. Its IUPAC name is diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;3-methyl-5-(trifluoromethyl)benzoate;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;3-methyl-5-(trifluoromethyl)benzoate;tris(triphenylsulfanium)
• PubChem CID: 158433020
• Molecular Formula: C117H120F15N4O15S8+3
• Molecular Weight: 2363.77 g/mol
• Exact Mass: 2361.63
• IUPAC Name: diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;3-methyl-5-(trifluoromethyl)benzoate;tris(triphenylsulfanium)
• SMILES: CCC12CCC(CC1=O)C2(C)C.Cc1cc(C(=O)[O-])cc(C(F)(F)F)c1.O=C1OCCC1N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.c1ccc([S+](c2ccccc2)c2ccc(CN3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C24H26NS.3C18H15S.C11H14F6N2O7S2.C11H18O.C9H7F3O2.C8H11F6NO5S2/c1-4-10-22(11-5-1)26(23-12-6-2-7-13-23)24-16-14-21(15-17-24)20-25-18-8-3-9-19-25;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-9(13,11(16,17)28(23,24)25)10(14,15)27(21,22)19-4-2-18(3-5-19)7-1-6-26-8(7)20;1-4-11-6-5-8(7-9(11)12)10(11,2)3;1-5-2-6(8(13)14)4-7(3-5)9(10,11)12;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15/h1-2,4-7,10-17H,3,8-9,18-20H2;3*1-15H;7H,1-6H2,(H,23,24,25);8H,4-7H2,1-3H3;2-4H,1H3,(H,13,14);1-5H2,(H,18,19,20)/q4*+1;;;;/p-1
• InChIKey: HBWSDOUTIFJEBQ-UHFFFAOYSA-M
• XLogP: 25.75
• TPSA: 273.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2363.77
LogP ≤ 5	25.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;3-methyl-5-(trifluoromethyl)benzoate;tris(triphenylsulfanium)?

The IUPAC name of diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;3-methyl-5-(trifluoromethyl)benzoate;tris(triphenylsulfanium) (CID 158433020) is diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;3-methyl-5-(trifluoromethyl)benzoate;tris(triphenylsulfanium).

What is the SMILES notation for diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;3-methyl-5-(trifluoromethyl)benzoate;tris(triphenylsulfanium)?

The canonical SMILES for diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;3-methyl-5-(trifluoromethyl)benzoate;tris(triphenylsulfanium) is CCC12CCC(CC1=O)C2(C)C.Cc1cc(C(=O)[O-])cc(C(F)(F)F)c1.O=C1OCCC1N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.c1ccc([S+](c2ccccc2)c2ccc(CN3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;3-methyl-5-(trifluoromethyl)benzoate;tris(triphenylsulfanium)?

The InChIKey is HBWSDOUTIFJEBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H26NS.3C18H15S.C11H14F6N2O7S2.C11H18O.C9H7F3O2.C8H11F6NO5S2/c1-4-10-22(11-5-1)26(23-12-6-2-7-13-23)24-16-14-21(15-17-24)20-25-18-8-3-9-19-25;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-9(13,11(16,17)28(23,24)25)10(14,15)27(21,22)19-4-2-18(3-5-19)7-1-6-26-8(7)20;1-4-11-6-5-8(7-9(11)12)10(11,2)3;1-5-2-6(8(13)14)4-7(3-5)9(10,11)12;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15/h1-2,4-7,10-17H,3,8-9,18-20H2;3*1-15H;7H,1-6H2,(H,23,24,25);8H,4-7H2,1-3H3;2-4H,1H3,(H,13,14);1-5H2,(H,18,19,20)/q4*+1;;;;/p-1.

What are the key properties of diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;3-methyl-5-(trifluoromethyl)benzoate;tris(triphenylsulfanium)?

diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;3-methyl-5-(trifluoromethyl)benzoate;tris(triphenylsulfanium) has a molecular weight of 2363.77 g/mol, XLogP of 25.75, 27 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;3-methyl-5-(trifluoromethyl)benzoate;tris(triphenylsulfanium) is sourced from PubChem (CID 158433020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).