2-butan-2-ylanthracene-9,10-dione;2-(4-butan-2-ylphenyl)propan-2-ol;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2-methylbutanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[2-(3-methylpentanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate

C85H97F3O17S2 — CID 157199405

IUPAC2-butan-2-ylanthracene-9,10-dione;2-(4-butan-2-ylphenyl)propan-2-ol;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2-methylbutanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[2-(3-methylpentanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate
SMILESCCC(C)C(=O)Oc1ccc(O)cc1.CCC(C)CC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)c1ccc(C(C)(C)O)cc1.CCC(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O.CCC1(C)CCOC1=O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H23F3O9S.C18H16O2.C18H13S.C13H20O.C11H14O3.C7H12O2/c1-3-7(2)4-11(22)29-14-8-5-9-13(17(24)30-15(9)14)12(8)16(23)28-10(18(19,20)21)6-31(25,26)27;1-3-11(2)12-8-9-15-16(10-12)18(20)14-7-5-4-6-13(14)17(15)19;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-5-10(2)11-6-8-12(9-7-11)13(3,4)14;1-3-8(2)11(13)14-10-6-4-9(12)5-7-10;1-3-7(2)4-5-9-6(7)8/h7-10,12-15H,3-6H2,1-2H3,(H,25,26,27);4-11H,3H2,1-2H3;1-13H;6-10,14H,5H2,1-4H3;4-8,12H,3H2,1-2H3;3-5H2,1-2H3/q;;+1;;;/p-1
InChIKeyAQPWVSHLOSTHPH-UHFFFAOYSA-M
MW1511.82 g/mol
LogP17.99
Rot. Bonds18

About 2-butan-2-ylanthracene-9,10-dione;2-(4-butan-2-ylphenyl)propan-2-ol;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2-methylbutanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[2-(3-methylpentanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate

2-butan-2-ylanthracene-9,10-dione;2-(4-butan-2-ylphenyl)propan-2-ol;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2-methylbutanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[2-(3-methylpentanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate (PubChem CID 157199405) has the molecular formula C85H97F3O17S2 and a molecular weight of 1511.82 g/mol. Its IUPAC name is 2-butan-2-ylanthracene-9,10-dione;2-(4-butan-2-ylphenyl)propan-2-ol;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2-methylbutanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[2-(3-methylpentanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name2-butan-2-ylanthracene-9,10-dione;2-(4-butan-2-ylphenyl)propan-2-ol;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2-methylbutanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[2-(3-methylpentanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate
PubChem CID157199405
Molecular FormulaC85H97F3O17S2
Molecular Weight1511.82 g/mol
Exact Mass1510.61
IUPAC Name2-butan-2-ylanthracene-9,10-dione;2-(4-butan-2-ylphenyl)propan-2-ol;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2-methylbutanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[2-(3-methylpentanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate
SMILESCCC(C)C(=O)Oc1ccc(O)cc1.CCC(C)CC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)c1ccc(C(C)(C)O)cc1.CCC(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O.CCC1(C)CCOC1=O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H23F3O9S.C18H16O2.C18H13S.C13H20O.C11H14O3.C7H12O2/c1-3-7(2)4-11(22)29-14-8-5-9-13(17(24)30-15(9)14)12(8)16(23)28-10(18(19,20)21)6-31(25,26)27;1-3-11(2)12-8-9-15-16(10-12)18(20)14-7-5-4-6-13(14)17(15)19;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-5-10(2)11-6-8-12(9-7-11)13(3,4)14;1-3-8(2)11(13)14-10-6-4-9(12)5-7-10;1-3-7(2)4-5-9-6(7)8/h7-10,12-15H,3-6H2,1-2H3,(H,25,26,27);4-11H,3H2,1-2H3;1-13H;6-10,14H,5H2,1-4H3;4-8,12H,3H2,1-2H3;3-5H2,1-2H3/q;;+1;;;/p-1
InChIKeyAQPWVSHLOSTHPH-UHFFFAOYSA-M
XLogP17.99
TPSA263.30 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001511.82
LogP ≤ 517.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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 2-butan-2-ylanthracene-9,10-dione;2-(4-butan-2-ylphenyl)propan-2-ol;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2-methylbutanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[2-(3-methylpentanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate?
The IUPAC name of 2-butan-2-ylanthracene-9,10-dione;2-(4-butan-2-ylphenyl)propan-2-ol;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2-methylbutanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[2-(3-methylpentanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate (CID 157199405) is 2-butan-2-ylanthracene-9,10-dione;2-(4-butan-2-ylphenyl)propan-2-ol;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2-methylbutanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[2-(3-methylpentanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate.
What is the SMILES notation for 2-butan-2-ylanthracene-9,10-dione;2-(4-butan-2-ylphenyl)propan-2-ol;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2-methylbutanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[2-(3-methylpentanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate?
The canonical SMILES for 2-butan-2-ylanthracene-9,10-dione;2-(4-butan-2-ylphenyl)propan-2-ol;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2-methylbutanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[2-(3-methylpentanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate is CCC(C)C(=O)Oc1ccc(O)cc1.CCC(C)CC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)c1ccc(C(C)(C)O)cc1.CCC(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O.CCC1(C)CCOC1=O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 2-butan-2-ylanthracene-9,10-dione;2-(4-butan-2-ylphenyl)propan-2-ol;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2-methylbutanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[2-(3-methylpentanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate?
The InChIKey is AQPWVSHLOSTHPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23F3O9S.C18H16O2.C18H13S.C13H20O.C11H14O3.C7H12O2/c1-3-7(2)4-11(22)29-14-8-5-9-13(17(24)30-15(9)14)12(8)16(23)28-10(18(19,20)21)6-31(25,26)27;1-3-11(2)12-8-9-15-16(10-12)18(20)14-7-5-4-6-13(14)17(15)19;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-5-10(2)11-6-8-12(9-7-11)13(3,4)14;1-3-8(2)11(13)14-10-6-4-9(12)5-7-10;1-3-7(2)4-5-9-6(7)8/h7-10,12-15H,3-6H2,1-2H3,(H,25,26,27);4-11H,3H2,1-2H3;1-13H;6-10,14H,5H2,1-4H3;4-8,12H,3H2,1-2H3;3-5H2,1-2H3/q;;+1;;;/p-1.
What are the key properties of 2-butan-2-ylanthracene-9,10-dione;2-(4-butan-2-ylphenyl)propan-2-ol;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2-methylbutanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[2-(3-methylpentanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate?
2-butan-2-ylanthracene-9,10-dione;2-(4-butan-2-ylphenyl)propan-2-ol;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2-methylbutanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[2-(3-methylpentanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate has a molecular weight of 1511.82 g/mol, XLogP of 17.99, 18 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylanthracene-9,10-dione;2-(4-butan-2-ylphenyl)propan-2-ol;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2-methylbutanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[2-(3-methylpentanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 157199405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).