bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylpropyl 2-methylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate

C132H186F10O22S5 — CID 158889369

About bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylpropyl 2-methylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate

bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylpropyl 2-methylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate (PubChem CID 158889369) has the molecular formula C132H186F10O22S5 and a molecular weight of 2475.23 g/mol. Its IUPAC name is bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylpropyl 2-methylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylpropyl 2-methylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate
• PubChem CID: 158889369
• Molecular Formula: C132H186F10O22S5
• Molecular Weight: 2475.23 g/mol
• Exact Mass: 2473.19
• IUPAC Name: bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylpropyl 2-methylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1CCCc2ccccc21.CCC(C)(C)C(=O)OCCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)(C)C(=O)OCCc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)C(=O)OC(CC)c1ccccc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C20H17OS.C18H14OS.C17H20F6O8S2.C16H22O2.C15H18F4O6S.C14H20O2.2C10H14O.12CH4/c21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-4-14(2,3)13(24)30-10-9-11-5-7-12(8-6-11)31-33(28,29)17(22,23)15(18,19)16(20,21)32(25,26)27;1-4-16(2,3)15(17)18-14-11-7-9-12-8-5-6-10-13(12)14;1-4-15(2,3)14(20)25-7-5-6-24-12-8(16)10(18)13(26(21,22)23)11(19)9(12)17;1-4-11(3)14(15)16-13(5-2)12-9-7-6-8-10-12;2*1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;;;/h1-12,21H,13-14H2;1-14H;5-8H,4,9-10H2,1-3H3,(H,25,26,27);5-6,8,10,14H,4,7,9,11H2,1-3H3;4-7H2,1-3H3,(H,21,22,23);6-11,13H,4-5H2,1-3H3;2*4-8,11H,3H2,1-2H3;12*1H4/q+1;;;;;;;;;;;;;;;;;;;/p-1
• InChIKey: JEALRTNSBFZCFV-UHFFFAOYSA-M
• XLogP: 37.15
• TPSA: 353.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 37
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2475.23
LogP ≤ 5	37.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylpropyl 2-methylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate?

The IUPAC name of bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylpropyl 2-methylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate (CID 158889369) is bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylpropyl 2-methylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate.

What is the SMILES notation for bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylpropyl 2-methylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate?

The canonical SMILES for bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylpropyl 2-methylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1CCCc2ccccc21.CCC(C)(C)C(=O)OCCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)(C)C(=O)OCCc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)C(=O)OC(CC)c1ccccc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylpropyl 2-methylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate?

The InChIKey is JEALRTNSBFZCFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17OS.C18H14OS.C17H20F6O8S2.C16H22O2.C15H18F4O6S.C14H20O2.2C10H14O.12CH4/c21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-4-14(2,3)13(24)30-10-9-11-5-7-12(8-6-11)31-33(28,29)17(22,23)15(18,19)16(20,21)32(25,26)27;1-4-16(2,3)15(17)18-14-11-7-9-12-8-5-6-10-13(12)14;1-4-15(2,3)14(20)25-7-5-6-24-12-8(16)10(18)13(26(21,22)23)11(19)9(12)17;1-4-11(3)14(15)16-13(5-2)12-9-7-6-8-10-12;2*1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;;;/h1-12,21H,13-14H2;1-14H;5-8H,4,9-10H2,1-3H3,(H,25,26,27);5-6,8,10,14H,4,7,9,11H2,1-3H3;4-7H2,1-3H3,(H,21,22,23);6-11,13H,4-5H2,1-3H3;2*4-8,11H,3H2,1-2H3;12*1H4/q+1;;;;;;;;;;;;;;;;;;;/p-1.

What are the key properties of bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylpropyl 2-methylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate?

bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylpropyl 2-methylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate has a molecular weight of 2475.23 g/mol, XLogP of 37.15, 37 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;1-phenylpropyl 2-methylbutanoate;1,2,3,4-tetrahydronaphthalen-1-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 158889369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).