4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;triphenylsulfanium

C77H99F5O8S2 — CID 159221958

About 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;triphenylsulfanium

4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;triphenylsulfanium (PubChem CID 159221958) has the molecular formula C77H99F5O8S2 and a molecular weight of 1311.75 g/mol. Its IUPAC name is 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;triphenylsulfanium.

Molecular Properties

• Compound Name: 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;triphenylsulfanium
• PubChem CID: 159221958
• Molecular Formula: C77H99F5O8S2
• Molecular Weight: 1311.75 g/mol
• Exact Mass: 1310.67
• IUPAC Name: 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;triphenylsulfanium
• SMILES: C.C.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC2CC3CC2C2CCCC32)C(C)C)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C24H36O2.C18H15S.C14H14.C10H14O.C9H13F5O5S.2CH4/c1-5-16(4)17-9-11-19(12-10-17)25-24(15(2)3)26-23-14-18-13-22(23)21-8-6-7-20(18)21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-3-8(2)9-4-6-10(11)7-5-9;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;;/h9-12,15-16,18,20-24H,5-8,13-14H2,1-4H3;1-15H;3-10H,1-2H3;4-8,11H,3H2,1-2H3;5H,4H2,1-3H3,(H,16,17,18);2*1H4/q;+1;;;;;/p-1
• InChIKey: KRUOTRWIUCFNSY-UHFFFAOYSA-M
• XLogP: 21.46
• TPSA: 122.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1311.75
LogP ≤ 5	21.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;triphenylsulfanium?

The IUPAC name of 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;triphenylsulfanium (CID 159221958) is 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;triphenylsulfanium.

What is the SMILES notation for 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;triphenylsulfanium?

The canonical SMILES for 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;triphenylsulfanium is C.C.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC2CC3CC2C2CCCC32)C(C)C)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;triphenylsulfanium?

The InChIKey is KRUOTRWIUCFNSY-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H36O2.C18H15S.C14H14.C10H14O.C9H13F5O5S.2CH4/c1-5-16(4)17-9-11-19(12-10-17)25-24(15(2)3)26-23-14-18-13-22(23)21-8-6-7-20(18)21;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-3-8(2)9-4-6-10(11)7-5-9;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;;/h9-12,15-16,18,20-24H,5-8,13-14H2,1-4H3;1-15H;3-10H,1-2H3;4-8,11H,3H2,1-2H3;5H,4H2,1-3H3,(H,16,17,18);2*1H4/q;+1;;;;;/p-1.

What are the key properties of 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;triphenylsulfanium?

4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;triphenylsulfanium has a molecular weight of 1311.75 g/mol, XLogP of 21.46, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;triphenylsulfanium is sourced from PubChem (CID 159221958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).