4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;3-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxocyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium

C119H165F3O23S2 — CID 158878370

IUPAC4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;3-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxocyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
SMILESCCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)(C)C(=O)OC1CCCC1=O.CCC(C)(C)C(=O)Oc1ccc(OC2(C)CCCCC2)cc1.CCC(C)(C)c1cccc(O)c1.CCC(C)c1ccc(C(C)(C)O)cc1.CCC(C)c1ccc(O)cc1.CCC1(C)CCOC1=O.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C19H28O3.C18H23F3O9S.C18H13OS.C13H20O.C12H22O2.C11H18O3.C11H16O.C10H14O.C7H12O2/c1-5-18(2,3)17(20)21-15-9-11-16(12-10-15)22-19(4)13-7-6-8-14-19;1-4-17(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;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-5-10(2)11-6-8-12(9-7-11)13(3,4)14;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-11(2,3)10(13)14-9-7-5-6-8(9)12;1-4-11(2,3)9-6-5-7-10(12)8-9;1-3-8(2)9-4-6-10(11)7-5-9;1-3-7(2)4-5-9-6(7)8/h9-12H,5-8,13-14H2,1-4H3;7-13H,4-6H2,1-3H3,(H,25,26,27);1-13H;6-10,14H,5H2,1-4H3;5-9H2,1-4H3;9H,4-7H2,1-3H3;5-8,12H,4H2,1-3H3;4-8,11H,3H2,1-2H3;3-5H2,1-2H3/q;;+1;;;;;;/p-1
InChIKeyJCSNCHAWYLUENV-UHFFFAOYSA-M
MW2084.73 g/mol
LogP27.33
Rot. Bonds27

About 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;3-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxocyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium

4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;3-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxocyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium (PubChem CID 158878370) has the molecular formula C119H165F3O23S2 and a molecular weight of 2084.73 g/mol. Its IUPAC name is 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;3-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxocyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium.

Molecular Properties

Compound Name4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;3-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxocyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
PubChem CID158878370
Molecular FormulaC119H165F3O23S2
Molecular Weight2084.73 g/mol
Exact Mass2083.11
IUPAC Name4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;3-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxocyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
SMILESCCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)(C)C(=O)OC1CCCC1=O.CCC(C)(C)C(=O)Oc1ccc(OC2(C)CCCCC2)cc1.CCC(C)(C)c1cccc(O)c1.CCC(C)c1ccc(C(C)(C)O)cc1.CCC(C)c1ccc(O)cc1.CCC1(C)CCOC1=O.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C19H28O3.C18H23F3O9S.C18H13OS.C13H20O.C12H22O2.C11H18O3.C11H16O.C10H14O.C7H12O2/c1-5-18(2,3)17(20)21-15-9-11-16(12-10-15)22-19(4)13-7-6-8-14-19;1-4-17(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;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-5-10(2)11-6-8-12(9-7-11)13(3,4)14;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-11(2,3)10(13)14-9-7-5-6-8(9)12;1-4-11(2,3)9-6-5-7-10(12)8-9;1-3-8(2)9-4-6-10(11)7-5-9;1-3-7(2)4-5-9-6(7)8/h9-12H,5-8,13-14H2,1-4H3;7-13H,4-6H2,1-3H3,(H,25,26,27);1-13H;6-10,14H,5H2,1-4H3;5-9H2,1-4H3;9H,4-7H2,1-3H3;5-8,12H,4H2,1-3H3;4-8,11H,3H2,1-2H3;3-5H2,1-2H3/q;;+1;;;;;;/p-1
InChIKeyJCSNCHAWYLUENV-UHFFFAOYSA-M
XLogP27.33
TPSA337.52 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds27
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002084.73
LogP ≤ 527.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;3-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxocyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;3-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxocyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?
The IUPAC name of 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;3-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxocyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium (CID 158878370) is 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;3-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxocyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium.
What is the SMILES notation for 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;3-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxocyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?
The canonical SMILES for 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;3-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxocyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium is CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)(C)C(=O)OC1CCCC1=O.CCC(C)(C)C(=O)Oc1ccc(OC2(C)CCCCC2)cc1.CCC(C)(C)c1cccc(O)c1.CCC(C)c1ccc(C(C)(C)O)cc1.CCC(C)c1ccc(O)cc1.CCC1(C)CCOC1=O.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;3-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxocyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?
The InChIKey is JCSNCHAWYLUENV-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H28O3.C18H23F3O9S.C18H13OS.C13H20O.C12H22O2.C11H18O3.C11H16O.C10H14O.C7H12O2/c1-5-18(2,3)17(20)21-15-9-11-16(12-10-15)22-19(4)13-7-6-8-14-19;1-4-17(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;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-5-10(2)11-6-8-12(9-7-11)13(3,4)14;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-11(2,3)10(13)14-9-7-5-6-8(9)12;1-4-11(2,3)9-6-5-7-10(12)8-9;1-3-8(2)9-4-6-10(11)7-5-9;1-3-7(2)4-5-9-6(7)8/h9-12H,5-8,13-14H2,1-4H3;7-13H,4-6H2,1-3H3,(H,25,26,27);1-13H;6-10,14H,5H2,1-4H3;5-9H2,1-4H3;9H,4-7H2,1-3H3;5-8,12H,4H2,1-3H3;4-8,11H,3H2,1-2H3;3-5H2,1-2H3/q;;+1;;;;;;/p-1.
What are the key properties of 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;3-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxocyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?
4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;3-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxocyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium has a molecular weight of 2084.73 g/mol, XLogP of 27.33, 27 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;3-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-oxocyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium is sourced from PubChem (CID 158878370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).