4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-(4-fluorophenyl)propan-2-yl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

C83H110F4O14S2 — CID 165028169

IUPAC4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-(4-fluorophenyl)propan-2-yl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILESCCC(C)(C)C(=O)OC(C)(C)C#CC(C)(C)OC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OC(C)(C)c1ccc(F)cc1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)c1ccc(O)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H29F3O7S.C20H34O4.C18H13S.C15H21FO2.C10H14O/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-11-17(3,4)15(21)23-19(7,8)13-14-20(9,10)24-16(22)18(5,6)12-2;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-6-14(2,3)13(17)18-15(4,5)11-7-9-12(16)10-8-11;1-3-8(2)9-4-6-10(11)7-5-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);11-12H2,1-10H3;1-13H;7-10H,6H2,1-5H3;4-8,11H,3H2,1-2H3/q;;+1;;/p-1
InChIKeyMFJICIPJGGZJCM-UHFFFAOYSA-M
MW1471.90 g/mol
LogP20.51
Rot. Bonds20

About 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-(4-fluorophenyl)propan-2-yl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-(4-fluorophenyl)propan-2-yl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 165028169) has the molecular formula C83H110F4O14S2 and a molecular weight of 1471.90 g/mol. Its IUPAC name is 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-(4-fluorophenyl)propan-2-yl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

Compound Name4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-(4-fluorophenyl)propan-2-yl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
PubChem CID165028169
Molecular FormulaC83H110F4O14S2
Molecular Weight1471.90 g/mol
Exact Mass1470.73
IUPAC Name4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-(4-fluorophenyl)propan-2-yl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILESCCC(C)(C)C(=O)OC(C)(C)C#CC(C)(C)OC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OC(C)(C)c1ccc(F)cc1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)c1ccc(O)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H29F3O7S.C20H34O4.C18H13S.C15H21FO2.C10H14O/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-11-17(3,4)15(21)23-19(7,8)13-14-20(9,10)24-16(22)18(5,6)12-2;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-6-14(2,3)13(17)18-15(4,5)11-7-9-12(16)10-8-11;1-3-8(2)9-4-6-10(11)7-5-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);11-12H2,1-10H3;1-13H;7-10H,6H2,1-5H3;4-8,11H,3H2,1-2H3/q;;+1;;/p-1
InChIKeyMFJICIPJGGZJCM-UHFFFAOYSA-M
XLogP20.51
TPSA208.93 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001471.90
LogP ≤ 520.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluorophenyl)propan-2-yl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157258553
3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);5-phenyldibenzothiophen-5-ium
CID 165043415
4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[3-fluoro-4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 165038647
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-methyl-2,5-dioxopyrrolidin-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 158445162
2-(azetidin-3-yl)propan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157167705
4-butan-2-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium
CID 158066615
3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-piperidin-1-ium-4-ylpropan-2-yl 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate
CID 161413299
(4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;3-methyl-3-(2,3,5-triiodobenzoyl)oxybutanoate;5-phenyldibenzothiophen-5-ium
CID 163681252
2-(azetidin-1-ium-3-yl)propan-2-yl 2,2-dimethylbutanoate;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 159014479
3-butan-2-ylphenol;[3-(dimethylazaniumyl)-2-(2,2-dimethylbutanoyloxy)propyl]-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;bis(2,3,6-triiodobenzoate)
CID 159282417
2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-3,5-dimethylphenyl) 2,2-dimethylbutanoate;2-methylbutan-2-yl 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 159695037
2-butan-2-yl-4,6-diiodophenol;4-butan-2-ylphenol;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate);(4-hydroxy-3-iodophenyl) 2,2-dimethylbutanoate;(4-iodo-5-methyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;bis(5-phenyldibenzothiophen-5-ium)
CID 161143094

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-(4-fluorophenyl)propan-2-yl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The IUPAC name of 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-(4-fluorophenyl)propan-2-yl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 165028169) is 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-(4-fluorophenyl)propan-2-yl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.
What is the SMILES notation for 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-(4-fluorophenyl)propan-2-yl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The canonical SMILES for 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-(4-fluorophenyl)propan-2-yl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is CCC(C)(C)C(=O)OC(C)(C)C#CC(C)(C)OC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OC(C)(C)c1ccc(F)cc1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)c1ccc(O)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-(4-fluorophenyl)propan-2-yl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The InChIKey is MFJICIPJGGZJCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C20H34O4.C18H13S.C15H21FO2.C10H14O/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-11-17(3,4)15(21)23-19(7,8)13-14-20(9,10)24-16(22)18(5,6)12-2;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-6-14(2,3)13(17)18-15(4,5)11-7-9-12(16)10-8-11;1-3-8(2)9-4-6-10(11)7-5-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);11-12H2,1-10H3;1-13H;7-10H,6H2,1-5H3;4-8,11H,3H2,1-2H3/q;;+1;;/p-1.
What are the key properties of 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-(4-fluorophenyl)propan-2-yl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-(4-fluorophenyl)propan-2-yl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium has a molecular weight of 1471.90 g/mol, XLogP of 20.51, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-(4-fluorophenyl)propan-2-yl 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 165028169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).