4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate

C66H80F6O14S3 — CID 160887560

About 4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate

4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate (PubChem CID 160887560) has the molecular formula C66H80F6O14S3 and a molecular weight of 1307.54 g/mol. Its IUPAC name is 4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate
• PubChem CID: 160887560
• Molecular Formula: C66H80F6O14S3
• Molecular Weight: 1307.54 g/mol
• Exact Mass: 1306.46
• IUPAC Name: 4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(O)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C20H17OS.C18H20F6O10S2.C18H30O2.C10H14O/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;1-4-15(2,3)14(26)33-10-9-32-13(25)11-5-7-12(8-6-11)34-36(30,31)18(23,24)16(19,20)17(21,22)35(27,28)29;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-3-8(2)9-4-6-10(11)7-5-9/h1-12,21H,13-14H2;5-8H,4,9-10H2,1-3H3,(H,27,28,29);12-15H,5-11H2,1-4H3;4-8,11H,3H2,1-2H3/q+1;;;/p-1
• InChIKey: SNVNOMMEVRJGFU-UHFFFAOYSA-M
• XLogP: 15.64
• TPSA: 219.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.54
LogP ≤ 5	15.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate?

The IUPAC name of 4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate (CID 160887560) is 4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate.

What is the SMILES notation for 4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate?

The canonical SMILES for 4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(O)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate?

The InChIKey is SNVNOMMEVRJGFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17OS.C18H20F6O10S2.C18H30O2.C10H14O/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;1-4-15(2,3)14(26)33-10-9-32-13(25)11-5-7-12(8-6-11)34-36(30,31)18(23,24)16(19,20)17(21,22)35(27,28)29;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-3-8(2)9-4-6-10(11)7-5-9/h1-12,21H,13-14H2;5-8H,4,9-10H2,1-3H3,(H,27,28,29);12-15H,5-11H2,1-4H3;4-8,11H,3H2,1-2H3/q+1;;;/p-1.

What are the key properties of 4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate?

4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate has a molecular weight of 1307.54 g/mol, XLogP of 15.64, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 160887560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).