4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium

C71H91F6NO14S2 — CID 158494751

IUPAC4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium
SMILESCCC(C)(C)C(=O)OC(C)(C)c1ccncc1.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)(C)OC(=O)C(C)(C)CC.CCC(C)c1ccc(O)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H23F3O9S.C18H12F3S.C14H21NO2.C11H22O2.C10H14O/c1-4-17(2,3)16(24)30-13-8-5-7-11(15(23)29-12(7)13)10(8)14(22)28-9(18(19,20)21)6-31(25,26)27;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-6-13(2,3)12(16)17-14(4,5)11-7-9-15-10-8-11;1-7-10(3,4)9(12)13-11(5,6)8-2;1-3-8(2)9-4-6-10(11)7-5-9/h7-13H,4-6H2,1-3H3,(H,25,26,27);1-12H;7-10H,6H2,1-5H3;7-8H2,1-6H3;4-8,11H,3H2,1-2H3/q;+1;;;/p-1
InChIKeyHJDHFXXUTQJVAI-UHFFFAOYSA-M
MW1360.62 g/mol
LogP15.72
Rot. Bonds20

About 4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium

4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium (PubChem CID 158494751) has the molecular formula C71H91F6NO14S2 and a molecular weight of 1360.62 g/mol. Its IUPAC name is 4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium.

Molecular Properties

Compound Name4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium
PubChem CID158494751
Molecular FormulaC71H91F6NO14S2
Molecular Weight1360.62 g/mol
Exact Mass1359.58
IUPAC Name4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium
SMILESCCC(C)(C)C(=O)OC(C)(C)c1ccncc1.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)(C)OC(=O)C(C)(C)CC.CCC(C)c1ccc(O)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H23F3O9S.C18H12F3S.C14H21NO2.C11H22O2.C10H14O/c1-4-17(2,3)16(24)30-13-8-5-7-11(15(23)29-12(7)13)10(8)14(22)28-9(18(19,20)21)6-31(25,26)27;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-6-13(2,3)12(16)17-14(4,5)11-7-9-15-10-8-11;1-7-10(3,4)9(12)13-11(5,6)8-2;1-3-8(2)9-4-6-10(11)7-5-9/h7-13H,4-6H2,1-3H3,(H,25,26,27);1-12H;7-10H,6H2,1-5H3;7-8H2,1-6H3;4-8,11H,3H2,1-2H3/q;+1;;;/p-1
InChIKeyHJDHFXXUTQJVAI-UHFFFAOYSA-M
XLogP15.72
TPSA221.82 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001360.62
LogP ≤ 515.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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'}

Analyze 4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium with MolForge

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Related Compounds

4-Butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate
CID 157165894
4-Butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate
CID 157400389
4-Butan-2-yl-2-fluoro-1-(1-methylcyclohexyl)oxybenzene;3-butan-2-ylphenol;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;10-phenylphenoxathiin-10-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate
CID 157443490
4-Butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate
CID 158179180
Bis(4-butan-2-ylphenol);bis(2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate);1-ethoxypyridin-1-ium-4-carboxylic acid;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;octyl 1-(2-phenylethoxy)pyridin-1-ium-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 158372049
1-Butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium
CID 158699252
4-Butan-2-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium
CID 159807127
3-Butan-2-ylphenol;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;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate
CID 160207669
4-Butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;(1-pyridin-4-ylcyclopentyl) 2,2-dimethylbutanoate
CID 161216889
4-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-pyridin-3-ylpropan-2-yl 2,2-dimethylbutanoate
CID 162098246
4-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-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate
CID 162263865
4-Butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 3-butan-2-ylbenzoate;tris(4-fluorophenyl)sulfanium
CID 158185048

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium?
The IUPAC name of 4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium (CID 158494751) is 4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium.
What is the SMILES notation for 4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium?
The canonical SMILES for 4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium is CCC(C)(C)C(=O)OC(C)(C)c1ccncc1.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)(C)OC(=O)C(C)(C)CC.CCC(C)c1ccc(O)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium?
The InChIKey is HJDHFXXUTQJVAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23F3O9S.C18H12F3S.C14H21NO2.C11H22O2.C10H14O/c1-4-17(2,3)16(24)30-13-8-5-7-11(15(23)29-12(7)13)10(8)14(22)28-9(18(19,20)21)6-31(25,26)27;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-6-13(2,3)12(16)17-14(4,5)11-7-9-15-10-8-11;1-7-10(3,4)9(12)13-11(5,6)8-2;1-3-8(2)9-4-6-10(11)7-5-9/h7-13H,4-6H2,1-3H3,(H,25,26,27);1-12H;7-10H,6H2,1-5H3;7-8H2,1-6H3;4-8,11H,3H2,1-2H3/q;+1;;;/p-1.
What are the key properties of 4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium?
4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium has a molecular weight of 1360.62 g/mol, XLogP of 15.72, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium is sourced from PubChem (CID 158494751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).