1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium

C70H89F5O9S2 — CID 159371141

About 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium

1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium (PubChem CID 159371141) has the molecular formula C70H89F5O9S2 and a molecular weight of 1233.60 g/mol. Its IUPAC name is 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium.

Molecular Properties

• Compound Name: 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium
• PubChem CID: 159371141
• Molecular Formula: C70H89F5O9S2
• Molecular Weight: 1233.60 g/mol
• Exact Mass: 1232.59
• IUPAC Name: 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;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)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)CC)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H15S.C15H24O.C14H14.C12H16O3.C9H13F5O5S.2CH4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-12(3)13-8-10-14(11-9-13)16-15(4,5)7-2;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;;/h1-15H;8-12H,6-7H2,1-5H3;3-10H,1-2H3;5-8,13H,4H2,1-3H3;5H,4H2,1-3H3,(H,16,17,18);2*1H4/q+1;;;;;;/p-1
• InChIKey: LJTKFHXHCAIOIO-UHFFFAOYSA-M
• XLogP: 19.65
• TPSA: 139.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1233.60
LogP ≤ 5	19.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium?

The IUPAC name of 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium (CID 159371141) is 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium.

What is the SMILES notation for 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium?

The canonical SMILES for 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;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)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)CC)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium?

The InChIKey is LJTKFHXHCAIOIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C15H24O.C14H14.C12H16O3.C9H13F5O5S.2CH4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-12(3)13-8-10-14(11-9-13)16-15(4,5)7-2;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;;/h1-15H;8-12H,6-7H2,1-5H3;3-10H,1-2H3;5-8,13H,4H2,1-3H3;5H,4H2,1-3H3,(H,16,17,18);2*1H4/q+1;;;;;;/p-1.

What are the key properties of 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium?

1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium has a molecular weight of 1233.60 g/mol, XLogP of 19.65, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium is sourced from PubChem (CID 159371141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).