4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;1-[4-(trifluoromethyl)phenyl]ethyl 2,2-dimethylbutanoate;triphenylsulfanium

C100H135F18NO19S7 — CID 157446053

About 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;1-[4-(trifluoromethyl)phenyl]ethyl 2,2-dimethylbutanoate;triphenylsulfanium

4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;1-[4-(trifluoromethyl)phenyl]ethyl 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 157446053) has the molecular formula C100H135F18NO19S7 and a molecular weight of 2221.60 g/mol. Its IUPAC name is 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;1-[4-(trifluoromethyl)phenyl]ethyl 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

• Compound Name: 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;1-[4-(trifluoromethyl)phenyl]ethyl 2,2-dimethylbutanoate;triphenylsulfanium
• PubChem CID: 157446053
• Molecular Formula: C100H135F18NO19S7
• Molecular Weight: 2221.60 g/mol
• Exact Mass: 2219.74
• IUPAC Name: 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;1-[4-(trifluoromethyl)phenyl]ethyl 2,2-dimethylbutanoate;triphenylsulfanium
• SMILES: C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)c1ccc(C(F)(F)F)cc1.CCC(C)(C)C(=O)OCCc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H19F9NO9S3.C18H23OS.C18H15S.C15H19F3O2.C13H14F6O6S2.C10H14O.8CH4/c1-4-14(2,3)13(29)36-10-9-11-5-7-12(8-6-11)37-40(34,35)17(23,24)15(19,20)16(21,22)38(30,31)28-39(32,33)18(25,26)27;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-14(3,4)13(19)20-10(2)11-6-8-12(9-7-11)15(16,17)18;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;/h5-8H,4,9-10H2,1-3H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;6-10H,5H2,1-4H3;4-8H,3H2,1-2H3,(H,20,21,22);4-8,11H,3H2,1-2H3;8*1H4/q-1;2*+1;;;;;;;;;;;/p-1
• InChIKey: BSFRMCWVZJUVOK-UHFFFAOYSA-M
• XLogP: 29.88
• TPSA: 308.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 35
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2221.60
LogP ≤ 5	29.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;1-[4-(trifluoromethyl)phenyl]ethyl 2,2-dimethylbutanoate;triphenylsulfanium?

The IUPAC name of 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;1-[4-(trifluoromethyl)phenyl]ethyl 2,2-dimethylbutanoate;triphenylsulfanium (CID 157446053) is 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;1-[4-(trifluoromethyl)phenyl]ethyl 2,2-dimethylbutanoate;triphenylsulfanium.

What is the SMILES notation for 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;1-[4-(trifluoromethyl)phenyl]ethyl 2,2-dimethylbutanoate;triphenylsulfanium?

The canonical SMILES for 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;1-[4-(trifluoromethyl)phenyl]ethyl 2,2-dimethylbutanoate;triphenylsulfanium is C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)c1ccc(C(F)(F)F)cc1.CCC(C)(C)C(=O)OCCc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;1-[4-(trifluoromethyl)phenyl]ethyl 2,2-dimethylbutanoate;triphenylsulfanium?

The InChIKey is BSFRMCWVZJUVOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19F9NO9S3.C18H23OS.C18H15S.C15H19F3O2.C13H14F6O6S2.C10H14O.8CH4/c1-4-14(2,3)13(29)36-10-9-11-5-7-12(8-6-11)37-40(34,35)17(23,24)15(19,20)16(21,22)38(30,31)28-39(32,33)18(25,26)27;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-14(3,4)13(19)20-10(2)11-6-8-12(9-7-11)15(16,17)18;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;/h5-8H,4,9-10H2,1-3H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;6-10H,5H2,1-4H3;4-8H,3H2,1-2H3,(H,20,21,22);4-8,11H,3H2,1-2H3;8*1H4/q-1;2*+1;;;;;;;;;;;/p-1.

What are the key properties of 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;1-[4-(trifluoromethyl)phenyl]ethyl 2,2-dimethylbutanoate;triphenylsulfanium?

4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;1-[4-(trifluoromethyl)phenyl]ethyl 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 2221.60 g/mol, XLogP of 29.88, 35 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;1-[4-(trifluoromethyl)phenyl]ethyl 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 157446053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).