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;(2-oxocyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium

C77H99F3O17S2 — CID 158935754

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;(2-oxocyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
SMILESCCC(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)c1ccc(C(C)(C)O)cc1.CCC(C)c1ccc(O)cc1.CCC1(C)CCOC1=O.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C18H23F3O9S.C18H13OS.C13H20O.C11H18O3.C10H14O.C7H12O2/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;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;1-4-11(2,3)10(13)14-9-7-5-6-8(9)12;1-3-8(2)9-4-6-10(11)7-5-9;1-3-7(2)4-5-9-6(7)8/h7-13H,4-6H2,1-3H3,(H,25,26,27);1-13H;6-10,14H,5H2,1-4H3;9H,4-7H2,1-3H3;4-8,11H,3H2,1-2H3;3-5H2,1-2H3/q;+1;;;;/p-1
InChIKeyJJPXCRNNROJQKG-UHFFFAOYSA-M
MW1417.75 g/mol
LogP15.82
Rot. Bonds17

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;(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;(2-oxocyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium (PubChem CID 158935754) has the molecular formula C77H99F3O17S2 and a molecular weight of 1417.75 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;(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;(2-oxocyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
PubChem CID158935754
Molecular FormulaC77H99F3O17S2
Molecular Weight1417.75 g/mol
Exact Mass1416.63
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;(2-oxocyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
SMILESCCC(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)c1ccc(C(C)(C)O)cc1.CCC(C)c1ccc(O)cc1.CCC1(C)CCOC1=O.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C18H23F3O9S.C18H13OS.C13H20O.C11H18O3.C10H14O.C7H12O2/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;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;1-4-11(2,3)10(13)14-9-7-5-6-8(9)12;1-3-8(2)9-4-6-10(11)7-5-9;1-3-7(2)4-5-9-6(7)8/h7-13H,4-6H2,1-3H3,(H,25,26,27);1-13H;6-10,14H,5H2,1-4H3;9H,4-7H2,1-3H3;4-8,11H,3H2,1-2H3;3-5H2,1-2H3/q;+1;;;;/p-1
InChIKeyJJPXCRNNROJQKG-UHFFFAOYSA-M
XLogP15.82
TPSA255.46 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001417.75
LogP ≤ 515.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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'}

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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;(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;(2-oxocyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium (CID 158935754) 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;(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;(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;(2-oxocyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium is 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)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;(2-oxocyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?
The InChIKey is JJPXCRNNROJQKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23F3O9S.C18H13OS.C13H20O.C11H18O3.C10H14O.C7H12O2/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;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;1-4-11(2,3)10(13)14-9-7-5-6-8(9)12;1-3-8(2)9-4-6-10(11)7-5-9;1-3-7(2)4-5-9-6(7)8/h7-13H,4-6H2,1-3H3,(H,25,26,27);1-13H;6-10,14H,5H2,1-4H3;9H,4-7H2,1-3H3;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;(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;(2-oxocyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium has a molecular weight of 1417.75 g/mol, XLogP of 15.82, 17 rotatable bonds, 2 hydrogen bond donors, and 17 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;(2-oxocyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium is sourced from PubChem (CID 158935754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).