4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;(4-phenylphenyl) 2,2-dimethylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate;triphenylsulfanium

C84H116F9NO12S4 — CID 158187316

About 4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;(4-phenylphenyl) 2,2-dimethylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate;triphenylsulfanium

4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;(4-phenylphenyl) 2,2-dimethylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 158187316) has the molecular formula C84H116F9NO12S4 and a molecular weight of 1631.10 g/mol. Its IUPAC name is 4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;(4-phenylphenyl) 2,2-dimethylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

• Compound Name: 4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;(4-phenylphenyl) 2,2-dimethylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate;triphenylsulfanium
• PubChem CID: 158187316
• Molecular Formula: C84H116F9NO12S4
• Molecular Weight: 1631.10 g/mol
• Exact Mass: 1629.72
• IUPAC Name: 4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;(4-phenylphenyl) 2,2-dimethylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate;triphenylsulfanium
• SMILES: C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1CCCc2ccccc21.CCC(C)(C)C(=O)Oc1ccc(-c2ccccc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H20O2.C18H15S.C16H22O2.C14H13F9NO7S3.C10H14O.8CH4/c1-4-18(2,3)17(19)20-16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-16(2,3)15(17)18-14-11-7-9-12-8-5-6-10-13(12)14;1-3-8(2)9-4-6-10(7-5-9)31-34(29,30)13(19,20)11(15,16)12(17,18)32(25,26)24-33(27,28)14(21,22)23;1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;/h5-13H,4H2,1-3H3;1-15H;5-6,8,10,14H,4,7,9,11H2,1-3H3;4-8H,3H2,1-2H3;4-8,11H,3H2,1-2H3;8*1H4/q;+1;;-1
• InChIKey: FZHMVYWJFCEGIW-UHFFFAOYSA-N
• XLogP: 25.80
• TPSA: 198.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1631.10
LogP ≤ 5	25.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;(4-phenylphenyl) 2,2-dimethylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate;triphenylsulfanium?

The IUPAC name of 4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;(4-phenylphenyl) 2,2-dimethylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate;triphenylsulfanium (CID 158187316) is 4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;(4-phenylphenyl) 2,2-dimethylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 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-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;(4-phenylphenyl) 2,2-dimethylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate;triphenylsulfanium?

The canonical SMILES for 4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;(4-phenylphenyl) 2,2-dimethylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate;triphenylsulfanium is C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1CCCc2ccccc21.CCC(C)(C)C(=O)Oc1ccc(-c2ccccc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.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-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;(4-phenylphenyl) 2,2-dimethylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate;triphenylsulfanium?

The InChIKey is FZHMVYWJFCEGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2.C18H15S.C16H22O2.C14H13F9NO7S3.C10H14O.8CH4/c1-4-18(2,3)17(19)20-16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-16(2,3)15(17)18-14-11-7-9-12-8-5-6-10-13(12)14;1-3-8(2)9-4-6-10(7-5-9)31-34(29,30)13(19,20)11(15,16)12(17,18)32(25,26)24-33(27,28)14(21,22)23;1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;/h5-13H,4H2,1-3H3;1-15H;5-6,8,10,14H,4,7,9,11H2,1-3H3;4-8H,3H2,1-2H3;4-8,11H,3H2,1-2H3;8*1H4/q;+1;;-1;;;;;;;;;.

What are the key properties of 4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;(4-phenylphenyl) 2,2-dimethylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate;triphenylsulfanium?

4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;(4-phenylphenyl) 2,2-dimethylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1631.10 g/mol, XLogP of 25.80, 22 rotatable bonds, 1 hydrogen bond donors, and 12 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-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;(4-phenylphenyl) 2,2-dimethylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 158187316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).