4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanone;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

C131H160F14O21S4 — CID 158359337

About 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanone;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanone;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 158359337) has the molecular formula C131H160F14O21S4 and a molecular weight of 2464.94 g/mol. Its IUPAC name is 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanone;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanone;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
• PubChem CID: 158359337
• Molecular Formula: C131H160F14O21S4
• Molecular Weight: 2464.94 g/mol
• Exact Mass: 2463.01
• IUPAC Name: 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanone;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
• SMILES: CC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.CCC(C)c1ccc(COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(O)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C20H15OS.C20H17OS.C17H16F4O4S.C17H28O2.C13H14F6O.C13H24O2.C11H18F4O5S.C10H16O4.C10H14O/c1-14(21)15-10-12-16(13-11-15)22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22;21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-3-9(2)11-6-4-10(5-7-11)8-25-16-12(18)14(20)17(26(22,23)24)15(21)13(16)19;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-3-8(2)9-4-6-10(7-5-9)11(20,12(14,15)16)13(17,18)19;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-4-9(2,3)8(16)20-7-5-6-10(12,13)11(14,15)21(17,18)19;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-3-8(2)9-4-6-10(11)7-5-9/h2-13H,1H3;1-12,21H,13-14H2;4-7,9H,3,8H2,1-2H3,(H,22,23,24);11-14H,5-10H2,1-4H3;4-8,20H,3H2,1-2H3;5-10H2,1-4H3;4-7H2,1-3H3,(H,17,18,19);7H,4-6H2,1-3H3;4-8,11H,3H2,1-2H3/q2*+1;;;;;;;/p-2
• InChIKey: GTGURXXBRMMUFZ-UHFFFAOYSA-L
• XLogP: 34.53
• TPSA: 332.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2464.94
LogP ≤ 5	34.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

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 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanone;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The IUPAC name of 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanone;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 158359337) is 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanone;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanone;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The canonical SMILES for 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanone;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is CC(=O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.CCC(C)c1ccc(COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(O)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanone;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The InChIKey is GTGURXXBRMMUFZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H15OS.C20H17OS.C17H16F4O4S.C17H28O2.C13H14F6O.C13H24O2.C11H18F4O5S.C10H16O4.C10H14O/c1-14(21)15-10-12-16(13-11-15)22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22;21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-3-9(2)11-6-4-10(5-7-11)8-25-16-12(18)14(20)17(26(22,23)24)15(21)13(16)19;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-3-8(2)9-4-6-10(7-5-9)11(20,12(14,15)16)13(17,18)19;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-4-9(2,3)8(16)20-7-5-6-10(12,13)11(14,15)21(17,18)19;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-3-8(2)9-4-6-10(11)7-5-9/h2-13H,1H3;1-12,21H,13-14H2;4-7,9H,3,8H2,1-2H3,(H,22,23,24);11-14H,5-10H2,1-4H3;4-8,20H,3H2,1-2H3;5-10H2,1-4H3;4-7H2,1-3H3,(H,17,18,19);7H,4-6H2,1-3H3;4-8,11H,3H2,1-2H3/q2*+1;;;;;;;/p-2.

What are the key properties of 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanone;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanone;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 2464.94 g/mol, XLogP of 34.53, 33 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanone;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158359337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).