3-butan-2-yloxolan-2-one;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;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium

C69H87F3O16S2 — CID 157281145

IUPAC3-butan-2-yloxolan-2-one;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;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)C1CCOC1=O.CCC(C)c1ccc(C(C)(C)O)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H23F3O9S.C18H14OS.C13H20O.C12H16O3.C8H14O2/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;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-5-10(2)11-6-8-12(9-7-11)13(3,4)14;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-6(2)7-4-5-10-8(7)9/h7-13H,4-6H2,1-3H3,(H,25,26,27);1-14H;6-10,14H,5H2,1-4H3;5-8,13H,4H2,1-3H3;6-7H,3-5H2,1-2H3
InChIKeyAZRIGVGYLFRHCP-UHFFFAOYSA-N
MW1293.57 g/mol
LogP13.41
Rot. Bonds18

About 3-butan-2-yloxolan-2-one;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;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium

3-butan-2-yloxolan-2-one;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;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium (PubChem CID 157281145) has the molecular formula C69H87F3O16S2 and a molecular weight of 1293.57 g/mol. Its IUPAC name is 3-butan-2-yloxolan-2-one;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;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name3-butan-2-yloxolan-2-one;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;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium
PubChem CID157281145
Molecular FormulaC69H87F3O16S2
Molecular Weight1293.57 g/mol
Exact Mass1292.54
IUPAC Name3-butan-2-yloxolan-2-one;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;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)C1CCOC1=O.CCC(C)c1ccc(C(C)(C)O)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H23F3O9S.C18H14OS.C13H20O.C12H16O3.C8H14O2/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;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-5-10(2)11-6-8-12(9-7-11)13(3,4)14;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-6(2)7-4-5-10-8(7)9/h7-13H,4-6H2,1-3H3,(H,25,26,27);1-14H;6-10,14H,5H2,1-4H3;5-8,13H,4H2,1-3H3;6-7H,3-5H2,1-2H3
InChIKeyAZRIGVGYLFRHCP-UHFFFAOYSA-N
XLogP13.41
TPSA249.39 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001293.57
LogP ≤ 513.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxolan-2-one;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;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium?
The IUPAC name of 3-butan-2-yloxolan-2-one;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;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium (CID 157281145) is 3-butan-2-yloxolan-2-one;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;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium.
What is the SMILES notation for 3-butan-2-yloxolan-2-one;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;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium?
The canonical SMILES for 3-butan-2-yloxolan-2-one;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;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium is CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)C1CCOC1=O.CCC(C)c1ccc(C(C)(C)O)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-butan-2-yloxolan-2-one;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;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium?
The InChIKey is AZRIGVGYLFRHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O9S.C18H14OS.C13H20O.C12H16O3.C8H14O2/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;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-5-10(2)11-6-8-12(9-7-11)13(3,4)14;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-6(2)7-4-5-10-8(7)9/h7-13H,4-6H2,1-3H3,(H,25,26,27);1-14H;6-10,14H,5H2,1-4H3;5-8,13H,4H2,1-3H3;6-7H,3-5H2,1-2H3.
What are the key properties of 3-butan-2-yloxolan-2-one;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;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium?
3-butan-2-yloxolan-2-one;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;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium has a molecular weight of 1293.57 g/mol, XLogP of 13.41, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxolan-2-one;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;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl)-diphenylsulfanium is sourced from PubChem (CID 157281145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).