3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium

C222H282F15N3O38S4 — CID 162002688

IUPAC3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium
SMILESCCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)Oc1ccc(OC(C)OCCOc2ccccc2)cc1.CCC(C)c1ccc(C(=O)OCc2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc2)cc1.CCC(C)c1ccc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2CCOC2=O)cc1.CCC(C)c1ccc2cc(C(=O)OCCC(=O)C(F)(F)S(=O)(=O)[O-])ccc2c1.CCC(C)c1ccc2cc(O)ccc2c1.CCCCC(CC)CO[n+]1ccc(-c2ccccc2)cc1.CCCCCCCCO[n+]1c(C)cc(C)cc1C.CO[n+]1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H28O5.C21H20F6O8S2.C19H20F2O6S.C19H26NO.C18H30O2.C17H14F4O5S.C17H28O2.C16H28NO.C14H18O3.C14H16O.C13H17F3O.C12H12NO.2C10H14O/c1-5-22(3,4)21(23)27-20-13-11-19(12-14-20)26-17(2)24-15-16-25-18-9-7-6-8-10-18;1-3-13(2)15-6-8-16(9-7-15)18(28)34-12-14-4-10-17(11-5-14)35-37(32,33)21(26,27)19(22,23)20(24,25)36(29,30)31;1-3-12(2)13-4-5-15-11-16(7-6-14(15)10-13)18(23)27-9-8-17(22)19(20,21)28(24,25)26;1-3-5-9-17(4-2)16-21-20-14-12-19(13-15-20)18-10-7-6-8-11-18;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-3-8(2)9-4-6-10(7-5-9)17(22)26-15-11(18)13(20)16(27(23,24)25)14(21)12(15)19;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-5-6-7-8-9-10-11-18-17-15(3)12-14(2)13-16(17)4;1-3-10(2)11-4-6-12(7-5-11)17-13-8-9-16-14(13)15;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;2*1-3-8(2)9-4-6-10(11)7-5-9/h6-14,17H,5,15-16H2,1-4H3;4-11,13H,3,12H2,1-2H3,(H,29,30,31);4-7,10-12H,3,8-9H2,1-2H3,(H,24,25,26);6-8,10-15,17H,3-5,9,16H2,1-2H3;12-15H,5-11H2,1-4H3;4-8H,3H2,1-2H3,(H,23,24,25);11-14H,5-10H2,1-4H3;12-13H,5-11H2,1-4H3;4-7,10,13H,3,8-9H2,1-2H3;4-10,15H,3H2,1-2H3;5-9,17H,4H2,1-3H3;2-10H,1H3;2*4-8,11H,3H2,1-2H3/q;;;+1;;;;+1;;;;+1;;/p-3
InChIKeyYSKPRQBWIGZONL-UHFFFAOYSA-K
MW4013.92 g/mol
LogP52.13
Rot. Bonds72

About 3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium

3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium (PubChem CID 162002688) has the molecular formula C222H282F15N3O38S4 and a molecular weight of 4013.92 g/mol. Its IUPAC name is 3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium.

Molecular Properties

Compound Name3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium
PubChem CID162002688
Molecular FormulaC222H282F15N3O38S4
Molecular Weight4013.92 g/mol
Exact Mass4010.89
IUPAC Name3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium
SMILESCCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)Oc1ccc(OC(C)OCCOc2ccccc2)cc1.CCC(C)c1ccc(C(=O)OCc2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc2)cc1.CCC(C)c1ccc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2CCOC2=O)cc1.CCC(C)c1ccc2cc(C(=O)OCCC(=O)C(F)(F)S(=O)(=O)[O-])ccc2c1.CCC(C)c1ccc2cc(O)ccc2c1.CCCCC(CC)CO[n+]1ccc(-c2ccccc2)cc1.CCCCCCCCO[n+]1c(C)cc(C)cc1C.CO[n+]1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H28O5.C21H20F6O8S2.C19H20F2O6S.C19H26NO.C18H30O2.C17H14F4O5S.C17H28O2.C16H28NO.C14H18O3.C14H16O.C13H17F3O.C12H12NO.2C10H14O/c1-5-22(3,4)21(23)27-20-13-11-19(12-14-20)26-17(2)24-15-16-25-18-9-7-6-8-10-18;1-3-13(2)15-6-8-16(9-7-15)18(28)34-12-14-4-10-17(11-5-14)35-37(32,33)21(26,27)19(22,23)20(24,25)36(29,30)31;1-3-12(2)13-4-5-15-11-16(7-6-14(15)10-13)18(23)27-9-8-17(22)19(20,21)28(24,25)26;1-3-5-9-17(4-2)16-21-20-14-12-19(13-15-20)18-10-7-6-8-11-18;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-3-8(2)9-4-6-10(7-5-9)17(22)26-15-11(18)13(20)16(27(23,24)25)14(21)12(15)19;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-5-6-7-8-9-10-11-18-17-15(3)12-14(2)13-16(17)4;1-3-10(2)11-4-6-12(7-5-11)17-13-8-9-16-14(13)15;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;2*1-3-8(2)9-4-6-10(11)7-5-9/h6-14,17H,5,15-16H2,1-4H3;4-11,13H,3,12H2,1-2H3,(H,29,30,31);4-7,10-12H,3,8-9H2,1-2H3,(H,24,25,26);6-8,10-15,17H,3-5,9,16H2,1-2H3;12-15H,5-11H2,1-4H3;4-8H,3H2,1-2H3,(H,23,24,25);11-14H,5-10H2,1-4H3;12-13H,5-11H2,1-4H3;4-7,10,13H,3,8-9H2,1-2H3;4-10,15H,3H2,1-2H3;5-9,17H,4H2,1-3H3;2-10H,1H3;2*4-8,11H,3H2,1-2H3/q;;;+1;;;;+1;;;;+1;;/p-3
InChIKeyYSKPRQBWIGZONL-UHFFFAOYSA-K
XLogP52.13
TPSA573.31 Ų
H-Bond Donors4
H-Bond Acceptors38
Rotatable Bonds72
Heavy Atoms282
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004013.92
LogP ≤ 552.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1038

Analyze 3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium?
The IUPAC name of 3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium (CID 162002688) is 3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium.
What is the SMILES notation for 3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium?
The canonical SMILES for 3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium is CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)Oc1ccc(OC(C)OCCOc2ccccc2)cc1.CCC(C)c1ccc(C(=O)OCc2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc2)cc1.CCC(C)c1ccc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2CCOC2=O)cc1.CCC(C)c1ccc2cc(C(=O)OCCC(=O)C(F)(F)S(=O)(=O)[O-])ccc2c1.CCC(C)c1ccc2cc(O)ccc2c1.CCCCC(CC)CO[n+]1ccc(-c2ccccc2)cc1.CCCCCCCCO[n+]1c(C)cc(C)cc1C.CO[n+]1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium?
The InChIKey is YSKPRQBWIGZONL-UHFFFAOYSA-K. The full InChI is InChI=1S/C22H28O5.C21H20F6O8S2.C19H20F2O6S.C19H26NO.C18H30O2.C17H14F4O5S.C17H28O2.C16H28NO.C14H18O3.C14H16O.C13H17F3O.C12H12NO.2C10H14O/c1-5-22(3,4)21(23)27-20-13-11-19(12-14-20)26-17(2)24-15-16-25-18-9-7-6-8-10-18;1-3-13(2)15-6-8-16(9-7-15)18(28)34-12-14-4-10-17(11-5-14)35-37(32,33)21(26,27)19(22,23)20(24,25)36(29,30)31;1-3-12(2)13-4-5-15-11-16(7-6-14(15)10-13)18(23)27-9-8-17(22)19(20,21)28(24,25)26;1-3-5-9-17(4-2)16-21-20-14-12-19(13-15-20)18-10-7-6-8-11-18;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-3-8(2)9-4-6-10(7-5-9)17(22)26-15-11(18)13(20)16(27(23,24)25)14(21)12(15)19;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-5-6-7-8-9-10-11-18-17-15(3)12-14(2)13-16(17)4;1-3-10(2)11-4-6-12(7-5-11)17-13-8-9-16-14(13)15;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;2*1-3-8(2)9-4-6-10(11)7-5-9/h6-14,17H,5,15-16H2,1-4H3;4-11,13H,3,12H2,1-2H3,(H,29,30,31);4-7,10-12H,3,8-9H2,1-2H3,(H,24,25,26);6-8,10-15,17H,3-5,9,16H2,1-2H3;12-15H,5-11H2,1-4H3;4-8H,3H2,1-2H3,(H,23,24,25);11-14H,5-10H2,1-4H3;12-13H,5-11H2,1-4H3;4-7,10,13H,3,8-9H2,1-2H3;4-10,15H,3H2,1-2H3;5-9,17H,4H2,1-3H3;2-10H,1H3;2*4-8,11H,3H2,1-2H3/q;;;+1;;;;+1;;;;+1;;/p-3.
What are the key properties of 3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium?
3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium has a molecular weight of 4013.92 g/mol, XLogP of 52.13, 72 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;1-(2-ethylhexoxy)-4-phenylpyridin-1-ium;1-methoxy-4-phenylpyridin-1-ium;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;2,4,6-trimethyl-1-octoxypyridin-1-ium is sourced from PubChem (CID 162002688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).