bis(4-butan-2-ylphenol);tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)sulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;3-[4-[2-[5-(2,2-dimethylbutanoyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-[2,2-dimethylbutanoyloxycarbonyl(dimethyl)-λ4-sulfanyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;formaldehyde

C131H166F12O26S7 — CID 157188628

About bis(4-butan-2-ylphenol);tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)sulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;3-[4-[2-[5-(2,2-dimethylbutanoyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-[2,2-dimethylbutanoyloxycarbonyl(dimethyl)-λ4-sulfanyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;formaldehyde

bis(4-butan-2-ylphenol);tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)sulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;3-[4-[2-[5-(2,2-dimethylbutanoyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-[2,2-dimethylbutanoyloxycarbonyl(dimethyl)-λ4-sulfanyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;formaldehyde (PubChem CID 157188628) has the molecular formula C131H166F12O26S7 and a molecular weight of 2609.19 g/mol. Its IUPAC name is bis(4-butan-2-ylphenol);tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)sulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;3-[4-[2-[5-(2,2-dimethylbutanoyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-[2,2-dimethylbutanoyloxycarbonyl(dimethyl)-λ4-sulfanyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;formaldehyde.

Molecular Properties

• Compound Name: bis(4-butan-2-ylphenol);tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)sulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;3-[4-[2-[5-(2,2-dimethylbutanoyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-[2,2-dimethylbutanoyloxycarbonyl(dimethyl)-λ4-sulfanyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;formaldehyde
• PubChem CID: 157188628
• Molecular Formula: C131H166F12O26S7
• Molecular Weight: 2609.19 g/mol
• Exact Mass: 2606.95
• IUPAC Name: bis(4-butan-2-ylphenol);tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)sulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;3-[4-[2-[5-(2,2-dimethylbutanoyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-[2,2-dimethylbutanoyloxycarbonyl(dimethyl)-λ4-sulfanyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;formaldehyde
• SMILES: C=O.CC(C)(C)c1ccc([SH2+])cc1.CCC(C)(C)C(=O)C1CC2CC1CC2C(=O)C(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)OC(=O)S(C)(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(C(=O)OC2(CC)CCCC2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCC(=O)OC(C)(C)C)cc1.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1
• InChI: InChI=1S/C24H26F6O9S2.C24H25S.C18H22F6O9S3.C18H26O2.C16H24O3.2C10H14O.C10H14S.CH2O/c1-4-21(2,3)20(33)17-11-13-9-14(17)10-16(13)19(32)18(31)12-5-7-15(8-6-12)39-41(37,38)24(29,30)22(25,26)23(27,28)40(34,35)36;1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-6-15(2,3)13(25)32-14(26)34(4,5)12-9-7-11(8-10-12)33-36(30,31)18(23,24)16(19,20)17(21,22)35(27,28)29;1-4-14(3)15-8-10-16(11-9-15)17(19)20-18(5-2)12-6-7-13-18;1-6-12(2)13-7-9-14(10-8-13)18-11-15(17)19-16(3,4)5;2*1-3-8(2)9-4-6-10(11)7-5-9;1-10(2,3)8-4-6-9(11)7-5-8;1-2/h5-8,13-14,16-17H,4,9-11H2,1-3H3,(H,34,35,36);2-3,6-9,12-20H,1,4-5,10-11H2;7-10H,6H2,1-5H3,(H,27,28,29);8-11,14H,4-7,12-13H2,1-3H3;7-10,12H,6,11H2,1-5H3;2*4-8,11H,3H2,1-2H3;4-7,11H,1-3H3;1H2/q;+1;;;;;;;/p-1
• InChIKey: APKUGNJUGPDMKF-UHFFFAOYSA-M
• XLogP: 32.28
• TPSA: 415.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 39
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2609.19
LogP ≤ 5	32.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-butan-2-ylphenol);tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)sulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;3-[4-[2-[5-(2,2-dimethylbutanoyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-[2,2-dimethylbutanoyloxycarbonyl(dimethyl)-λ4-sulfanyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;formaldehyde?

The IUPAC name of bis(4-butan-2-ylphenol);tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)sulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;3-[4-[2-[5-(2,2-dimethylbutanoyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-[2,2-dimethylbutanoyloxycarbonyl(dimethyl)-λ4-sulfanyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;formaldehyde (CID 157188628) is bis(4-butan-2-ylphenol);tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)sulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;3-[4-[2-[5-(2,2-dimethylbutanoyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-[2,2-dimethylbutanoyloxycarbonyl(dimethyl)-λ4-sulfanyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;formaldehyde.

What is the SMILES notation for bis(4-butan-2-ylphenol);tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)sulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;3-[4-[2-[5-(2,2-dimethylbutanoyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-[2,2-dimethylbutanoyloxycarbonyl(dimethyl)-λ4-sulfanyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;formaldehyde?

The canonical SMILES for bis(4-butan-2-ylphenol);tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)sulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;3-[4-[2-[5-(2,2-dimethylbutanoyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-[2,2-dimethylbutanoyloxycarbonyl(dimethyl)-λ4-sulfanyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;formaldehyde is C=O.CC(C)(C)c1ccc([SH2+])cc1.CCC(C)(C)C(=O)C1CC2CC1CC2C(=O)C(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)OC(=O)S(C)(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(C(=O)OC2(CC)CCCC2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCC(=O)OC(C)(C)C)cc1.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.

What is the InChIKey of bis(4-butan-2-ylphenol);tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)sulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;3-[4-[2-[5-(2,2-dimethylbutanoyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-[2,2-dimethylbutanoyloxycarbonyl(dimethyl)-λ4-sulfanyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;formaldehyde?

The InChIKey is APKUGNJUGPDMKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H26F6O9S2.C24H25S.C18H22F6O9S3.C18H26O2.C16H24O3.2C10H14O.C10H14S.CH2O/c1-4-21(2,3)20(33)17-11-13-9-14(17)10-16(13)19(32)18(31)12-5-7-15(8-6-12)39-41(37,38)24(29,30)22(25,26)23(27,28)40(34,35)36;1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-6-15(2,3)13(25)32-14(26)34(4,5)12-9-7-11(8-10-12)33-36(30,31)18(23,24)16(19,20)17(21,22)35(27,28)29;1-4-14(3)15-8-10-16(11-9-15)17(19)20-18(5-2)12-6-7-13-18;1-6-12(2)13-7-9-14(10-8-13)18-11-15(17)19-16(3,4)5;2*1-3-8(2)9-4-6-10(11)7-5-9;1-10(2,3)8-4-6-9(11)7-5-8;1-2/h5-8,13-14,16-17H,4,9-11H2,1-3H3,(H,34,35,36);2-3,6-9,12-20H,1,4-5,10-11H2;7-10H,6H2,1-5H3,(H,27,28,29);8-11,14H,4-7,12-13H2,1-3H3;7-10,12H,6,11H2,1-5H3;2*4-8,11H,3H2,1-2H3;4-7,11H,1-3H3;1H2/q;+1;;;;;;;/p-1.

What are the key properties of bis(4-butan-2-ylphenol);tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)sulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;3-[4-[2-[5-(2,2-dimethylbutanoyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-[2,2-dimethylbutanoyloxycarbonyl(dimethyl)-λ4-sulfanyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;formaldehyde?

bis(4-butan-2-ylphenol);tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)sulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;3-[4-[2-[5-(2,2-dimethylbutanoyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-[2,2-dimethylbutanoyloxycarbonyl(dimethyl)-λ4-sulfanyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;formaldehyde has a molecular weight of 2609.19 g/mol, XLogP of 32.28, 39 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-butan-2-ylphenol);tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)sulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;3-[4-[2-[5-(2,2-dimethylbutanoyl)-2-bicyclo[2.2.1]heptanyl]-2-oxoacetyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[4-[2,2-dimethylbutanoyloxycarbonyl(dimethyl)-λ4-sulfanyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;formaldehyde is sourced from PubChem (CID 157188628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).