butan-2-ylbenzene;4-butan-2-ylbenzenesulfonate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(4-butan-2-ylphenol);2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;5-hexoxyphenanthridin-5-ium;4-isocyano-1-methoxypyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;phenyl-(1-propoxypyridin-1-ium-4-yl)methanone

C207H262F6N4O35S3 — CID 157451232

IUPACbutan-2-ylbenzene;4-butan-2-ylbenzenesulfonate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(4-butan-2-ylphenol);2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;5-hexoxyphenanthridin-5-ium;4-isocyano-1-methoxypyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;phenyl-(1-propoxypyridin-1-ium-4-yl)methanone
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)Oc1ccc(OC(C)OCCOc2ccccc2)cc1.CCC(C)c1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)c1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C2)C3)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCOc2c(-c3ccccc3)cccc2-c2ccccc2)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccccc1.CCCCCCO[n+]1cc2ccccc2c2ccccc21.CCCO[n+]1ccc(C(=O)c2ccccc2)cc1.[C-]#[N+]c1cc[n+](OC)cc1
InChIInChI=1S/C32H34O3.C24H30F2O7S.C22H28O5.C19H22NO.C18H30O2.C15H16NO2.C14H20O4.C10H10F4O3S.C10H14O3S.2C10H14O.C10H14.C7H7N2O.C6H12O2/c1-4-24(2)26-18-20-29(21-19-26)35-25(3)33-22-23-34-32-30(27-12-7-5-8-13-27)16-11-17-31(32)28-14-9-6-10-15-28;1-3-15(2)18-4-6-19(7-5-18)20(27)33-23-11-16-8-17(12-23)10-22(9-16,13-23)14-32-21(28)24(25,26)34(29,30)31;1-5-22(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;1-2-3-4-9-14-21-20-15-16-10-5-6-11-17(16)18-12-7-8-13-19(18)20;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-2-12-18-16-10-8-14(9-11-16)15(17)13-6-4-3-5-7-13;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-3-4(2)5-6(11)8(13)10(18(15,16)17)9(14)7(5)12;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;2*1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10;1-8-7-3-5-9(10-2)6-4-7;1-4-6(2,3)5(7)8/h5-21,24-25H,4,22-23H2,1-3H3;4-7,15-17H,3,8-14H2,1-2H3,(H,29,30,31);6-14,17H,5,15-16H2,1-4H3;5-8,10-13,15H,2-4,9,14H2,1H3;12-15H,5-11H2,1-4H3;3-11H,2,12H2,1H3;7-11H,4-6H2,1-3H3;4H,3H2,1-2H3,(H,15,16,17);4-8H,3H2,1-2H3,(H,11,12,13);2*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3;3-6H,2H3;4H2,1-3H3,(H,7,8)/q;;;+1;;+1;;;;;;;+1;/p-3
InChIKeyBSVFBFJAIOIFOE-UHFFFAOYSA-K
MW3576.55 g/mol
LogP46.27
Rot. Bonds62

About butan-2-ylbenzene;4-butan-2-ylbenzenesulfonate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(4-butan-2-ylphenol);2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;5-hexoxyphenanthridin-5-ium;4-isocyano-1-methoxypyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;phenyl-(1-propoxypyridin-1-ium-4-yl)methanone

butan-2-ylbenzene;4-butan-2-ylbenzenesulfonate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(4-butan-2-ylphenol);2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;5-hexoxyphenanthridin-5-ium;4-isocyano-1-methoxypyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;phenyl-(1-propoxypyridin-1-ium-4-yl)methanone (PubChem CID 157451232) has the molecular formula C207H262F6N4O35S3 and a molecular weight of 3576.55 g/mol. Its IUPAC name is butan-2-ylbenzene;4-butan-2-ylbenzenesulfonate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(4-butan-2-ylphenol);2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;5-hexoxyphenanthridin-5-ium;4-isocyano-1-methoxypyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;phenyl-(1-propoxypyridin-1-ium-4-yl)methanone.

Molecular Properties

Compound Namebutan-2-ylbenzene;4-butan-2-ylbenzenesulfonate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(4-butan-2-ylphenol);2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;5-hexoxyphenanthridin-5-ium;4-isocyano-1-methoxypyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;phenyl-(1-propoxypyridin-1-ium-4-yl)methanone
PubChem CID157451232
Molecular FormulaC207H262F6N4O35S3
Molecular Weight3576.55 g/mol
Exact Mass3573.79
IUPAC Namebutan-2-ylbenzene;4-butan-2-ylbenzenesulfonate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(4-butan-2-ylphenol);2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;5-hexoxyphenanthridin-5-ium;4-isocyano-1-methoxypyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;phenyl-(1-propoxypyridin-1-ium-4-yl)methanone
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)Oc1ccc(OC(C)OCCOc2ccccc2)cc1.CCC(C)c1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)c1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C2)C3)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCOc2c(-c3ccccc3)cccc2-c2ccccc2)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccccc1.CCCCCCO[n+]1cc2ccccc2c2ccccc21.CCCO[n+]1ccc(C(=O)c2ccccc2)cc1.[C-]#[N+]c1cc[n+](OC)cc1
InChIInChI=1S/C32H34O3.C24H30F2O7S.C22H28O5.C19H22NO.C18H30O2.C15H16NO2.C14H20O4.C10H10F4O3S.C10H14O3S.2C10H14O.C10H14.C7H7N2O.C6H12O2/c1-4-24(2)26-18-20-29(21-19-26)35-25(3)33-22-23-34-32-30(27-12-7-5-8-13-27)16-11-17-31(32)28-14-9-6-10-15-28;1-3-15(2)18-4-6-19(7-5-18)20(27)33-23-11-16-8-17(12-23)10-22(9-16,13-23)14-32-21(28)24(25,26)34(29,30)31;1-5-22(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;1-2-3-4-9-14-21-20-15-16-10-5-6-11-17(16)18-12-7-8-13-19(18)20;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-2-12-18-16-10-8-14(9-11-16)15(17)13-6-4-3-5-7-13;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-3-4(2)5-6(11)8(13)10(18(15,16)17)9(14)7(5)12;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;2*1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10;1-8-7-3-5-9(10-2)6-4-7;1-4-6(2,3)5(7)8/h5-21,24-25H,4,22-23H2,1-3H3;4-7,15-17H,3,8-14H2,1-2H3,(H,29,30,31);6-14,17H,5,15-16H2,1-4H3;5-8,10-13,15H,2-4,9,14H2,1H3;12-15H,5-11H2,1-4H3;3-11H,2,12H2,1H3;7-11H,4-6H2,1-3H3;4H,3H2,1-2H3,(H,15,16,17);4-8H,3H2,1-2H3,(H,11,12,13);2*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3;3-6H,2H3;4H2,1-3H3,(H,7,8)/q;;;+1;;+1;;;;;;;+1;/p-3
InChIKeyBSVFBFJAIOIFOE-UHFFFAOYSA-K
XLogP46.27
TPSA523.30 Ų
H-Bond Donors3
H-Bond Acceptors34
Rotatable Bonds62
Heavy Atoms255
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003576.55
LogP ≤ 546.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze butan-2-ylbenzene;4-butan-2-ylbenzenesulfonate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(4-butan-2-ylphenol);2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;5-hexoxyphenanthridin-5-ium;4-isocyano-1-methoxypyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;phenyl-(1-propoxypyridin-1-ium-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;4-butan-2-ylbenzenesulfonate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(4-butan-2-ylphenol);2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;5-hexoxyphenanthridin-5-ium;4-isocyano-1-methoxypyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;phenyl-(1-propoxypyridin-1-ium-4-yl)methanone?
The IUPAC name of butan-2-ylbenzene;4-butan-2-ylbenzenesulfonate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(4-butan-2-ylphenol);2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;5-hexoxyphenanthridin-5-ium;4-isocyano-1-methoxypyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;phenyl-(1-propoxypyridin-1-ium-4-yl)methanone (CID 157451232) is butan-2-ylbenzene;4-butan-2-ylbenzenesulfonate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(4-butan-2-ylphenol);2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;5-hexoxyphenanthridin-5-ium;4-isocyano-1-methoxypyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;phenyl-(1-propoxypyridin-1-ium-4-yl)methanone.
What is the SMILES notation for butan-2-ylbenzene;4-butan-2-ylbenzenesulfonate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(4-butan-2-ylphenol);2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;5-hexoxyphenanthridin-5-ium;4-isocyano-1-methoxypyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;phenyl-(1-propoxypyridin-1-ium-4-yl)methanone?
The canonical SMILES for butan-2-ylbenzene;4-butan-2-ylbenzenesulfonate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(4-butan-2-ylphenol);2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;5-hexoxyphenanthridin-5-ium;4-isocyano-1-methoxypyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;phenyl-(1-propoxypyridin-1-ium-4-yl)methanone is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)Oc1ccc(OC(C)OCCOc2ccccc2)cc1.CCC(C)c1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)c1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C2)C3)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCOc2c(-c3ccccc3)cccc2-c2ccccc2)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccccc1.CCCCCCO[n+]1cc2ccccc2c2ccccc21.CCCO[n+]1ccc(C(=O)c2ccccc2)cc1.[C-]#[N+]c1cc[n+](OC)cc1.
What is the InChIKey of butan-2-ylbenzene;4-butan-2-ylbenzenesulfonate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(4-butan-2-ylphenol);2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;5-hexoxyphenanthridin-5-ium;4-isocyano-1-methoxypyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;phenyl-(1-propoxypyridin-1-ium-4-yl)methanone?
The InChIKey is BSVFBFJAIOIFOE-UHFFFAOYSA-K. The full InChI is InChI=1S/C32H34O3.C24H30F2O7S.C22H28O5.C19H22NO.C18H30O2.C15H16NO2.C14H20O4.C10H10F4O3S.C10H14O3S.2C10H14O.C10H14.C7H7N2O.C6H12O2/c1-4-24(2)26-18-20-29(21-19-26)35-25(3)33-22-23-34-32-30(27-12-7-5-8-13-27)16-11-17-31(32)28-14-9-6-10-15-28;1-3-15(2)18-4-6-19(7-5-18)20(27)33-23-11-16-8-17(12-23)10-22(9-16,13-23)14-32-21(28)24(25,26)34(29,30)31;1-5-22(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;1-2-3-4-9-14-21-20-15-16-10-5-6-11-17(16)18-12-7-8-13-19(18)20;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-2-12-18-16-10-8-14(9-11-16)15(17)13-6-4-3-5-7-13;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-3-4(2)5-6(11)8(13)10(18(15,16)17)9(14)7(5)12;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;2*1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10;1-8-7-3-5-9(10-2)6-4-7;1-4-6(2,3)5(7)8/h5-21,24-25H,4,22-23H2,1-3H3;4-7,15-17H,3,8-14H2,1-2H3,(H,29,30,31);6-14,17H,5,15-16H2,1-4H3;5-8,10-13,15H,2-4,9,14H2,1H3;12-15H,5-11H2,1-4H3;3-11H,2,12H2,1H3;7-11H,4-6H2,1-3H3;4H,3H2,1-2H3,(H,15,16,17);4-8H,3H2,1-2H3,(H,11,12,13);2*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3;3-6H,2H3;4H2,1-3H3,(H,7,8)/q;;;+1;;+1;;;;;;;+1;/p-3.
What are the key properties of butan-2-ylbenzene;4-butan-2-ylbenzenesulfonate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(4-butan-2-ylphenol);2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;5-hexoxyphenanthridin-5-ium;4-isocyano-1-methoxypyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;phenyl-(1-propoxypyridin-1-ium-4-yl)methanone?
butan-2-ylbenzene;4-butan-2-ylbenzenesulfonate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(4-butan-2-ylphenol);2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;5-hexoxyphenanthridin-5-ium;4-isocyano-1-methoxypyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;phenyl-(1-propoxypyridin-1-ium-4-yl)methanone has a molecular weight of 3576.55 g/mol, XLogP of 46.27, 62 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;4-butan-2-ylbenzenesulfonate;2-[[3-(4-butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(4-butan-2-ylphenol);2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;5-hexoxyphenanthridin-5-ium;4-isocyano-1-methoxypyridin-1-ium;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[4-[1-(2-phenoxyethoxy)ethoxy]phenyl] 2,2-dimethylbutanoate;phenyl-(1-propoxypyridin-1-ium-4-yl)methanone is sourced from PubChem (CID 157451232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).