3-[2-(benzenesulfinyl)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(4-benzoylphenoxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(9,10-dioxoanthracen-2-yl)oxyacetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[4-(4-hydroxyphenyl)sulfanylphenoxy]acetyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-(1-oxothian-4-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoate

C124H91F42O43S3-7 — CID 165077481

IUPAC3-[2-(benzenesulfinyl)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(4-benzoylphenoxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(9,10-dioxoanthracen-2-yl)oxyacetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[4-(4-hydroxyphenyl)sulfanylphenoxy]acetyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-(1-oxothian-4-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoate
SMILESCC(C)(C)OC(=O)Oc1ccccc1C(=O)OC(CC(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(C)(C)OC(=O)c1ccccc1C(=O)OC(CC(=O)[O-])(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)COC1CCS(=O)CC1)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)COc1ccc(C(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)COc1ccc(Sc2ccc(O)cc2)cc1)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)COc1ccc2c(c1)C(=O)c1ccccc1C2=O)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)c1ccccc1S(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H12F6O7.C20H14F6O6.C19H14F6O6S.C18H12F6O5S.C17H16F6O7.C17H16F6O6.C12H14F6O6S/c22-20(23,24)19(8-15(28)29,21(25,26)27)34-16(30)9-33-10-5-6-13-14(7-10)18(32)12-4-2-1-3-11(12)17(13)31;21-19(22,23)18(10-15(27)28,20(24,25)26)32-16(29)11-31-14-8-6-13(7-9-14)17(30)12-4-2-1-3-5-12;20-18(21,22)17(9-15(27)28,19(23,24)25)31-16(29)10-30-12-3-7-14(8-4-12)32-13-5-1-11(26)2-6-13;19-17(20,21)16(10-14(25)26,18(22,23)24)29-15(27)12-8-4-5-9-13(12)30(28)11-6-2-1-3-7-11;1-14(2,3)30-13(27)28-10-7-5-4-6-9(10)12(26)29-15(8-11(24)25,16(18,19)20)17(21,22)23;1-14(2,3)28-12(26)9-6-4-5-7-10(9)13(27)29-15(8-11(24)25,16(18,19)20)17(21,22)23;13-11(14,15)10(5-8(19)20,12(16,17)18)24-9(21)6-23-7-1-3-25(22)4-2-7/h1-7H,8-9H2,(H,28,29);1-9H,10-11H2,(H,27,28);1-8,26H,9-10H2,(H,27,28);1-9H,10H2,(H,25,26);4-7H,8H2,1-3H3,(H,24,25);4-7H,8H2,1-3H3,(H,24,25);7H,1-6H2,(H,19,20)/p-7
InChIKeyUOCDUAUDSJHJGR-UHFFFAOYSA-G
MW3163.17 g/mol
LogP18.14
Rot. Bonds44

About 3-[2-(benzenesulfinyl)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(4-benzoylphenoxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(9,10-dioxoanthracen-2-yl)oxyacetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[4-(4-hydroxyphenyl)sulfanylphenoxy]acetyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-(1-oxothian-4-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoate

3-[2-(benzenesulfinyl)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(4-benzoylphenoxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(9,10-dioxoanthracen-2-yl)oxyacetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[4-(4-hydroxyphenyl)sulfanylphenoxy]acetyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-(1-oxothian-4-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoate (PubChem CID 165077481) has the molecular formula C124H91F42O43S3-7 and a molecular weight of 3163.17 g/mol. Its IUPAC name is 3-[2-(benzenesulfinyl)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(4-benzoylphenoxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(9,10-dioxoanthracen-2-yl)oxyacetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[4-(4-hydroxyphenyl)sulfanylphenoxy]acetyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-(1-oxothian-4-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name3-[2-(benzenesulfinyl)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(4-benzoylphenoxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(9,10-dioxoanthracen-2-yl)oxyacetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[4-(4-hydroxyphenyl)sulfanylphenoxy]acetyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-(1-oxothian-4-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoate
PubChem CID165077481
Molecular FormulaC124H91F42O43S3-7
Molecular Weight3163.17 g/mol
Exact Mass3161.35
IUPAC Name3-[2-(benzenesulfinyl)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(4-benzoylphenoxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(9,10-dioxoanthracen-2-yl)oxyacetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[4-(4-hydroxyphenyl)sulfanylphenoxy]acetyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-(1-oxothian-4-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoate
SMILESCC(C)(C)OC(=O)Oc1ccccc1C(=O)OC(CC(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(C)(C)OC(=O)c1ccccc1C(=O)OC(CC(=O)[O-])(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)COC1CCS(=O)CC1)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)COc1ccc(C(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)COc1ccc(Sc2ccc(O)cc2)cc1)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)COc1ccc2c(c1)C(=O)c1ccccc1C2=O)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)c1ccccc1S(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H12F6O7.C20H14F6O6.C19H14F6O6S.C18H12F6O5S.C17H16F6O7.C17H16F6O6.C12H14F6O6S/c22-20(23,24)19(8-15(28)29,21(25,26)27)34-16(30)9-33-10-5-6-13-14(7-10)18(32)12-4-2-1-3-11(12)17(13)31;21-19(22,23)18(10-15(27)28,20(24,25)26)32-16(29)11-31-14-8-6-13(7-9-14)17(30)12-4-2-1-3-5-12;20-18(21,22)17(9-15(27)28,19(23,24)25)31-16(29)10-30-12-3-7-14(8-4-12)32-13-5-1-11(26)2-6-13;19-17(20,21)16(10-14(25)26,18(22,23)24)29-15(27)12-8-4-5-9-13(12)30(28)11-6-2-1-3-7-11;1-14(2,3)30-13(27)28-10-7-5-4-6-9(10)12(26)29-15(8-11(24)25,16(18,19)20)17(21,22)23;1-14(2,3)28-12(26)9-6-4-5-7-10(9)13(27)29-15(8-11(24)25,16(18,19)20)17(21,22)23;13-11(14,15)10(5-8(19)20,12(16,17)18)24-9(21)6-23-7-1-3-25(22)4-2-7/h1-7H,8-9H2,(H,28,29);1-9H,10-11H2,(H,27,28);1-8,26H,9-10H2,(H,27,28);1-9H,10H2,(H,25,26);4-7H,8H2,1-3H3,(H,24,25);4-7H,8H2,1-3H3,(H,24,25);7H,1-6H2,(H,19,20)/p-7
InChIKeyUOCDUAUDSJHJGR-UHFFFAOYSA-G
XLogP18.14
TPSA669.34 Ų
H-Bond Donors1
H-Bond Acceptors44
Rotatable Bonds44
Heavy Atoms212
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003163.17
LogP ≤ 518.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze 3-[2-(benzenesulfinyl)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(4-benzoylphenoxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(9,10-dioxoanthracen-2-yl)oxyacetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[4-(4-hydroxyphenyl)sulfanylphenoxy]acetyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-(1-oxothian-4-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoate with MolForge

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Related Compounds

4-[2-(4-Butan-2-yl-2-methoxycarbonylphenoxy)ethoxy]benzenesulfonate;1-butan-2-yl-5-(1-methoxyethoxy)naphthalene;5-butan-2-ylnaphthalen-1-ol;3-(5-butan-2-ylnaphthalen-1-yl)oxy-1,1-difluoro-3-oxopropane-1-sulfonate;4-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;methyl 5-butan-2-yl-2-(1-ethoxyethoxy)benzoate;methyl 5-butan-2-yl-2-hydroxybenzoate;tris(triphenylsulfanium)
CID 157239278
4-Butan-2-yl-2-fluoro-1-(1-methylcyclohexyl)oxybenzene;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
CID 158407655
1-Butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;ethane;(4-hydroxy-9,10-dioxoanthracen-1-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
CID 160123315
2-Butan-2-yl-6-(1,5-dicyclohexylpentan-2-yloxy)naphthalene;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;6-butan-2-ylnaphthalen-2-ol;2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-butan-2-ylphenol;(4-butan-2-ylphenyl) benzoate;5-(4-ethoxyphenyl)dibenzothiophen-5-ium
CID 160181329
3-(4-Butan-2-ylnaphthalen-1-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)-1,4-dioxane;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(4-butan-2-ylphenyl) adamantane-1-carboxylate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;3-butyl-1-phenylheptan-1-one;triphenylsulfanium
CID 161751103
1-Butan-2-yl-4-[cyclohexyl(ethoxy)methoxy]benzene;1-butan-2-yl-4-(2-cyclohexylpropan-2-yloxy)benzene;4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;4-(3-butan-2-ylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate;triphenylsulfanium;tris(4-fluorophenyl)sulfanium
CID 161328936

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfinyl)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(4-benzoylphenoxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(9,10-dioxoanthracen-2-yl)oxyacetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[4-(4-hydroxyphenyl)sulfanylphenoxy]acetyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-(1-oxothian-4-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoate?
The IUPAC name of 3-[2-(benzenesulfinyl)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(4-benzoylphenoxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(9,10-dioxoanthracen-2-yl)oxyacetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[4-(4-hydroxyphenyl)sulfanylphenoxy]acetyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-(1-oxothian-4-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoate (CID 165077481) is 3-[2-(benzenesulfinyl)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(4-benzoylphenoxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(9,10-dioxoanthracen-2-yl)oxyacetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[4-(4-hydroxyphenyl)sulfanylphenoxy]acetyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-(1-oxothian-4-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoate.
What is the SMILES notation for 3-[2-(benzenesulfinyl)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(4-benzoylphenoxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(9,10-dioxoanthracen-2-yl)oxyacetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[4-(4-hydroxyphenyl)sulfanylphenoxy]acetyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-(1-oxothian-4-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoate?
The canonical SMILES for 3-[2-(benzenesulfinyl)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(4-benzoylphenoxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(9,10-dioxoanthracen-2-yl)oxyacetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[4-(4-hydroxyphenyl)sulfanylphenoxy]acetyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-(1-oxothian-4-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoate is CC(C)(C)OC(=O)Oc1ccccc1C(=O)OC(CC(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(C)(C)OC(=O)c1ccccc1C(=O)OC(CC(=O)[O-])(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)COC1CCS(=O)CC1)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)COc1ccc(C(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)COc1ccc(Sc2ccc(O)cc2)cc1)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)COc1ccc2c(c1)C(=O)c1ccccc1C2=O)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(OC(=O)c1ccccc1S(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[2-(benzenesulfinyl)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(4-benzoylphenoxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(9,10-dioxoanthracen-2-yl)oxyacetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[4-(4-hydroxyphenyl)sulfanylphenoxy]acetyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-(1-oxothian-4-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoate?
The InChIKey is UOCDUAUDSJHJGR-UHFFFAOYSA-G. The full InChI is InChI=1S/C21H12F6O7.C20H14F6O6.C19H14F6O6S.C18H12F6O5S.C17H16F6O7.C17H16F6O6.C12H14F6O6S/c22-20(23,24)19(8-15(28)29,21(25,26)27)34-16(30)9-33-10-5-6-13-14(7-10)18(32)12-4-2-1-3-11(12)17(13)31;21-19(22,23)18(10-15(27)28,20(24,25)26)32-16(29)11-31-14-8-6-13(7-9-14)17(30)12-4-2-1-3-5-12;20-18(21,22)17(9-15(27)28,19(23,24)25)31-16(29)10-30-12-3-7-14(8-4-12)32-13-5-1-11(26)2-6-13;19-17(20,21)16(10-14(25)26,18(22,23)24)29-15(27)12-8-4-5-9-13(12)30(28)11-6-2-1-3-7-11;1-14(2,3)30-13(27)28-10-7-5-4-6-9(10)12(26)29-15(8-11(24)25,16(18,19)20)17(21,22)23;1-14(2,3)28-12(26)9-6-4-5-7-10(9)13(27)29-15(8-11(24)25,16(18,19)20)17(21,22)23;13-11(14,15)10(5-8(19)20,12(16,17)18)24-9(21)6-23-7-1-3-25(22)4-2-7/h1-7H,8-9H2,(H,28,29);1-9H,10-11H2,(H,27,28);1-8,26H,9-10H2,(H,27,28);1-9H,10H2,(H,25,26);4-7H,8H2,1-3H3,(H,24,25);4-7H,8H2,1-3H3,(H,24,25);7H,1-6H2,(H,19,20)/p-7.
What are the key properties of 3-[2-(benzenesulfinyl)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(4-benzoylphenoxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(9,10-dioxoanthracen-2-yl)oxyacetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[4-(4-hydroxyphenyl)sulfanylphenoxy]acetyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-(1-oxothian-4-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoate?
3-[2-(benzenesulfinyl)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(4-benzoylphenoxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(9,10-dioxoanthracen-2-yl)oxyacetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[4-(4-hydroxyphenyl)sulfanylphenoxy]acetyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-(1-oxothian-4-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoate has a molecular weight of 3163.17 g/mol, XLogP of 18.14, 44 rotatable bonds, 1 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfinyl)benzoyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(4-benzoylphenoxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;3-[2-(9,10-dioxoanthracen-2-yl)oxyacetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[4-(4-hydroxyphenyl)sulfanylphenoxy]acetyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-3-(trifluoromethyl)butanoate;4,4,4-trifluoro-3-[2-(1-oxothian-4-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoate is sourced from PubChem (CID 165077481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).