4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium)

C156H166F10O19S6 — CID 157160580

About 4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium)

4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium) (PubChem CID 157160580) has the molecular formula C156H166F10O19S6 and a molecular weight of 2727.41 g/mol. Its IUPAC name is 4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium)
• PubChem CID: 157160580
• Molecular Formula: C156H166F10O19S6
• Molecular Weight: 2727.41 g/mol
• Exact Mass: 2725.02
• IUPAC Name: 4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium)
• SMILES: CC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.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)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/C18H13OS.2C18H15S.3C14H14.C12H16O3.C10H14O3S.2C10H14O.2C9H13F5O5S/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*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;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;2*1-3-8(2)9-4-6-10(11)7-5-9;2*1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18/h1-13H;2*1-15H;3*3-10H,1-2H3;5-8,13H,4H2,1-3H3;4-8H,3H2,1-2H3,(H,11,12,13);2*4-8,11H,3H2,1-2H3;2*5H,4H2,1-3H3,(H,16,17,18)/q3*+1;;;;;;;;;/p-3
• InChIKey: AMIAMZMYQMZLHZ-UHFFFAOYSA-K
• XLogP: 41.35
• TPSA: 320.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2727.41
LogP ≤ 5	41.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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 4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium)?

The IUPAC name of 4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium) (CID 157160580) is 4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium).

What is the SMILES notation for 4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium)?

The canonical SMILES for 4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium) is CC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.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)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of 4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium)?

The InChIKey is AMIAMZMYQMZLHZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H13OS.2C18H15S.3C14H14.C12H16O3.C10H14O3S.2C10H14O.2C9H13F5O5S/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*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;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;2*1-3-8(2)9-4-6-10(11)7-5-9;2*1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18/h1-13H;2*1-15H;3*3-10H,1-2H3;5-8,13H,4H2,1-3H3;4-8H,3H2,1-2H3,(H,11,12,13);2*4-8,11H,3H2,1-2H3;2*5H,4H2,1-3H3,(H,16,17,18)/q3*+1;;;;;;;;;/p-3.

What are the key properties of 4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium)?

4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium) has a molecular weight of 2727.41 g/mol, XLogP of 41.35, 27 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium) is sourced from PubChem (CID 157160580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).