4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium

C77H126F5O9S2+ — CID 158925366

About 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium

4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium (PubChem CID 158925366) has the molecular formula C77H126F5O9S2+ and a molecular weight of 1354.97 g/mol. Its IUPAC name is 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium.

Molecular Properties

• Compound Name: 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium
• PubChem CID: 158925366
• Molecular Formula: C77H126F5O9S2+
• Molecular Weight: 1354.97 g/mol
• Exact Mass: 1353.88
• IUPAC Name: 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium
• SMILES: C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCCC(F)(F)CS(=O)(=O)O.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H30O2.C18H15S.C13H17F3O.C10H18F2O5S.C10H14O.8CH4/c1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-4-9(2,3)8(13)17-6-5-10(11,12)7-18(14,15)16;1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;/h12-15H,5-11H2,1-4H3;1-15H;5-9,17H,4H2,1-3H3;4-7H2,1-3H3,(H,14,15,16);4-8,11H,3H2,1-2H3;8*1H4/q;+1
• InChIKey: JIJJIZYLNRSXJJ-UHFFFAOYSA-N
• XLogP: 23.20
• TPSA: 147.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1354.97
LogP ≤ 5	23.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium?

The IUPAC name of 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium (CID 158925366) is 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium.

What is the SMILES notation for 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium?

The canonical SMILES for 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium is C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCCC(F)(F)CS(=O)(=O)O.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium?

The InChIKey is JIJJIZYLNRSXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2.C18H15S.C13H17F3O.C10H18F2O5S.C10H14O.8CH4/c1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-4-9(2,3)8(13)17-6-5-10(11,12)7-18(14,15)16;1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;/h12-15H,5-11H2,1-4H3;1-15H;5-9,17H,4H2,1-3H3;4-7H2,1-3H3,(H,14,15,16);4-8,11H,3H2,1-2H3;8*1H4/q;+1;;;;;;;;;;;.

What are the key properties of 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium?

4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium has a molecular weight of 1354.97 g/mol, XLogP of 23.20, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium is sourced from PubChem (CID 158925366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).