6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-propan-2-yloxyethyl]naphthalene;(4-butan-2-ylphenyl) difluoro(trifluoromethylsulfonylsulfamoyl)methanesulfonate;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;5-(4-methylphenyl)dibenzothiophen-5-ium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl) 2,2-dimethylbutanoate;[4-(2-phenyl-1-phenylmethoxyethoxy)phenyl] 2,2-dimethylbutanoate

C186H223F5NO27S4+ — CID 157141688

IUPAC6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-propan-2-yloxyethyl]naphthalene;(4-butan-2-ylphenyl) difluoro(trifluoromethylsulfonylsulfamoyl)methanesulfonate;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;5-(4-methylphenyl)dibenzothiophen-5-ium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl) 2,2-dimethylbutanoate;[4-(2-phenyl-1-phenylmethoxyethoxy)phenyl] 2,2-dimethylbutanoate
SMILESCC1Cc2ccccc2C1C.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1CCC(=O)O1.CCC(C)(C)C(=O)Oc1ccc(OC(Cc2ccccc2)OCc2ccccc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(Cc2cccc3ccccc23)OC(C)C)cc1.CCC(C)c1ccc(OC(Cc2ccccc2)OC(C)C)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc2cc(O)ccc2c1.Cc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C27H30O4.C25H30O2.C21H28O2.C19H15S.C14H16O.C14H14.C13H18O5.C12H14F5NO7S3.C11H14.C10H16O4.2C10H14O/c1-4-27(2,3)26(28)31-24-17-15-23(16-18-24)30-25(19-21-11-7-5-8-12-21)29-20-22-13-9-6-10-14-22;1-5-19(4)20-13-15-23(16-14-20)27-25(26-18(2)3)17-22-11-8-10-21-9-6-7-12-24(21)22;1-5-17(4)19-11-13-20(14-12-19)23-21(22-16(2)3)15-18-9-7-6-8-10-18;1-14-10-12-15(13-11-14)20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-3-8(2)9-4-6-10(7-5-9)25-28(23,24)12(16,17)27(21,22)18-26(19,20)11(13,14)15;1-8-7-10-5-3-4-6-11(10)9(8)2;1-4-10(2,3)9(12)14-8-6-5-7(11)13-8;2*1-3-8(2)9-4-6-10(11)7-5-9/h5-18,25H,4,19-20H2,1-3H3;6-16,18-19,25H,5,17H2,1-4H3;6-14,16-17,21H,5,15H2,1-4H3;2-13H,1H3;4-10,15H,3H2,1-2H3;3-10H,1-2H3;6-10H,4-5H2,1-3H3;4-8,18H,3H2,1-2H3;3-6,8-9H,7H2,1-2H3;8H,4-6H2,1-3H3;2*4-8,11H,3H2,1-2H3/q;;;+1;;;;;;;;
InChIKeyAKGJYWWWHKVGTE-UHFFFAOYSA-N
MW3128.07 g/mol
LogP46.35
Rot. Bonds47

About 6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-propan-2-yloxyethyl]naphthalene;(4-butan-2-ylphenyl) difluoro(trifluoromethylsulfonylsulfamoyl)methanesulfonate;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;5-(4-methylphenyl)dibenzothiophen-5-ium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl) 2,2-dimethylbutanoate;[4-(2-phenyl-1-phenylmethoxyethoxy)phenyl] 2,2-dimethylbutanoate

6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-propan-2-yloxyethyl]naphthalene;(4-butan-2-ylphenyl) difluoro(trifluoromethylsulfonylsulfamoyl)methanesulfonate;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;5-(4-methylphenyl)dibenzothiophen-5-ium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl) 2,2-dimethylbutanoate;[4-(2-phenyl-1-phenylmethoxyethoxy)phenyl] 2,2-dimethylbutanoate (PubChem CID 157141688) has the molecular formula C186H223F5NO27S4+ and a molecular weight of 3128.07 g/mol. Its IUPAC name is 6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-propan-2-yloxyethyl]naphthalene;(4-butan-2-ylphenyl) difluoro(trifluoromethylsulfonylsulfamoyl)methanesulfonate;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;5-(4-methylphenyl)dibenzothiophen-5-ium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl) 2,2-dimethylbutanoate;[4-(2-phenyl-1-phenylmethoxyethoxy)phenyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-propan-2-yloxyethyl]naphthalene;(4-butan-2-ylphenyl) difluoro(trifluoromethylsulfonylsulfamoyl)methanesulfonate;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;5-(4-methylphenyl)dibenzothiophen-5-ium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl) 2,2-dimethylbutanoate;[4-(2-phenyl-1-phenylmethoxyethoxy)phenyl] 2,2-dimethylbutanoate
PubChem CID157141688
Molecular FormulaC186H223F5NO27S4+
Molecular Weight3128.07 g/mol
Exact Mass3125.49
IUPAC Name6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-propan-2-yloxyethyl]naphthalene;(4-butan-2-ylphenyl) difluoro(trifluoromethylsulfonylsulfamoyl)methanesulfonate;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;5-(4-methylphenyl)dibenzothiophen-5-ium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl) 2,2-dimethylbutanoate;[4-(2-phenyl-1-phenylmethoxyethoxy)phenyl] 2,2-dimethylbutanoate
SMILESCC1Cc2ccccc2C1C.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1CCC(=O)O1.CCC(C)(C)C(=O)Oc1ccc(OC(Cc2ccccc2)OCc2ccccc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(Cc2cccc3ccccc23)OC(C)C)cc1.CCC(C)c1ccc(OC(Cc2ccccc2)OC(C)C)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc2cc(O)ccc2c1.Cc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C27H30O4.C25H30O2.C21H28O2.C19H15S.C14H16O.C14H14.C13H18O5.C12H14F5NO7S3.C11H14.C10H16O4.2C10H14O/c1-4-27(2,3)26(28)31-24-17-15-23(16-18-24)30-25(19-21-11-7-5-8-12-21)29-20-22-13-9-6-10-14-22;1-5-19(4)20-13-15-23(16-14-20)27-25(26-18(2)3)17-22-11-8-10-21-9-6-7-12-24(21)22;1-5-17(4)19-11-13-20(14-12-19)23-21(22-16(2)3)15-18-9-7-6-8-10-18;1-14-10-12-15(13-11-14)20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-3-8(2)9-4-6-10(7-5-9)25-28(23,24)12(16,17)27(21,22)18-26(19,20)11(13,14)15;1-8-7-10-5-3-4-6-11(10)9(8)2;1-4-10(2,3)9(12)14-8-6-5-7(11)13-8;2*1-3-8(2)9-4-6-10(11)7-5-9/h5-18,25H,4,19-20H2,1-3H3;6-16,18-19,25H,5,17H2,1-4H3;6-14,16-17,21H,5,15H2,1-4H3;2-13H,1H3;4-10,15H,3H2,1-2H3;3-10H,1-2H3;6-10H,4-5H2,1-3H3;4-8,18H,3H2,1-2H3;3-6,8-9H,7H2,1-2H3;8H,4-6H2,1-3H3;2*4-8,11H,3H2,1-2H3/q;;;+1;;;;;;;;
InChIKeyAKGJYWWWHKVGTE-UHFFFAOYSA-N
XLogP46.35
TPSA380.48 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds47
Heavy Atoms223
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003128.07
LogP ≤ 546.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-propan-2-yloxyethyl]naphthalene;(4-butan-2-ylphenyl) difluoro(trifluoromethylsulfonylsulfamoyl)methanesulfonate;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;5-(4-methylphenyl)dibenzothiophen-5-ium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl) 2,2-dimethylbutanoate;[4-(2-phenyl-1-phenylmethoxyethoxy)phenyl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

3-Butan-2-ylphenol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)propan-2-ol;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate);(4-hydroxy-2,5-diiodophenyl) 2,2-dimethylbutanoate;(3-hydroxy-2-iodophenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis(5-phenyldibenzothiophen-5-ium)
CID 157122542
1-Butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;ethyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);tetracyclo[6.2.1.13,6.02,7]dodecane;triphenylsulfanium
CID 157144372
(4-Tert-butyl-1-ethylcyclohexyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(3,4-dimethyloxolane-2,5-dione);5-(2,2-dimethylpropoxymethoxymethyl)-2,3-dimethylbicyclo[2.2.1]heptane;(4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[(2-methylpropan-2-yl)oxy]butane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157167847
6-butan-2-ylnaphthalen-2-ol;(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2,2-dimethylbutanoate;(2-oxo-4,5,7,7a-tetrahydro-3H-furo[2,3-c]pyran-3a-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157211703
3-Butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157287568
2-(2,2-Dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethyl-4-fluoro-2,3-dihydroinden-1-yl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157408421
2-(2,2-Dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(2,2-dimethyl-1,3-dihydroinden-1-yl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157433492
4-Butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157452880
1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[(8R,9S,13S,14S)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157516406
2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157553886
2-(2,2-Dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(9-ethyl-9-tetracyclo[6.2.2.13,6.02,7]tridecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157672647
2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-hydroxy-2,3-dihydro-1H-inden-2-yl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157720416

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-propan-2-yloxyethyl]naphthalene;(4-butan-2-ylphenyl) difluoro(trifluoromethylsulfonylsulfamoyl)methanesulfonate;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;5-(4-methylphenyl)dibenzothiophen-5-ium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl) 2,2-dimethylbutanoate;[4-(2-phenyl-1-phenylmethoxyethoxy)phenyl] 2,2-dimethylbutanoate?
The IUPAC name of 6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-propan-2-yloxyethyl]naphthalene;(4-butan-2-ylphenyl) difluoro(trifluoromethylsulfonylsulfamoyl)methanesulfonate;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;5-(4-methylphenyl)dibenzothiophen-5-ium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl) 2,2-dimethylbutanoate;[4-(2-phenyl-1-phenylmethoxyethoxy)phenyl] 2,2-dimethylbutanoate (CID 157141688) is 6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-propan-2-yloxyethyl]naphthalene;(4-butan-2-ylphenyl) difluoro(trifluoromethylsulfonylsulfamoyl)methanesulfonate;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;5-(4-methylphenyl)dibenzothiophen-5-ium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl) 2,2-dimethylbutanoate;[4-(2-phenyl-1-phenylmethoxyethoxy)phenyl] 2,2-dimethylbutanoate.
What is the SMILES notation for 6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-propan-2-yloxyethyl]naphthalene;(4-butan-2-ylphenyl) difluoro(trifluoromethylsulfonylsulfamoyl)methanesulfonate;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;5-(4-methylphenyl)dibenzothiophen-5-ium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl) 2,2-dimethylbutanoate;[4-(2-phenyl-1-phenylmethoxyethoxy)phenyl] 2,2-dimethylbutanoate?
The canonical SMILES for 6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-propan-2-yloxyethyl]naphthalene;(4-butan-2-ylphenyl) difluoro(trifluoromethylsulfonylsulfamoyl)methanesulfonate;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;5-(4-methylphenyl)dibenzothiophen-5-ium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl) 2,2-dimethylbutanoate;[4-(2-phenyl-1-phenylmethoxyethoxy)phenyl] 2,2-dimethylbutanoate is CC1Cc2ccccc2C1C.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1CCC(=O)O1.CCC(C)(C)C(=O)Oc1ccc(OC(Cc2ccccc2)OCc2ccccc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(Cc2cccc3ccccc23)OC(C)C)cc1.CCC(C)c1ccc(OC(Cc2ccccc2)OC(C)C)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc2cc(O)ccc2c1.Cc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-propan-2-yloxyethyl]naphthalene;(4-butan-2-ylphenyl) difluoro(trifluoromethylsulfonylsulfamoyl)methanesulfonate;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;5-(4-methylphenyl)dibenzothiophen-5-ium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl) 2,2-dimethylbutanoate;[4-(2-phenyl-1-phenylmethoxyethoxy)phenyl] 2,2-dimethylbutanoate?
The InChIKey is AKGJYWWWHKVGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O4.C25H30O2.C21H28O2.C19H15S.C14H16O.C14H14.C13H18O5.C12H14F5NO7S3.C11H14.C10H16O4.2C10H14O/c1-4-27(2,3)26(28)31-24-17-15-23(16-18-24)30-25(19-21-11-7-5-8-12-21)29-20-22-13-9-6-10-14-22;1-5-19(4)20-13-15-23(16-14-20)27-25(26-18(2)3)17-22-11-8-10-21-9-6-7-12-24(21)22;1-5-17(4)19-11-13-20(14-12-19)23-21(22-16(2)3)15-18-9-7-6-8-10-18;1-14-10-12-15(13-11-14)20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-3-8(2)9-4-6-10(7-5-9)25-28(23,24)12(16,17)27(21,22)18-26(19,20)11(13,14)15;1-8-7-10-5-3-4-6-11(10)9(8)2;1-4-10(2,3)9(12)14-8-6-5-7(11)13-8;2*1-3-8(2)9-4-6-10(11)7-5-9/h5-18,25H,4,19-20H2,1-3H3;6-16,18-19,25H,5,17H2,1-4H3;6-14,16-17,21H,5,15H2,1-4H3;2-13H,1H3;4-10,15H,3H2,1-2H3;3-10H,1-2H3;6-10H,4-5H2,1-3H3;4-8,18H,3H2,1-2H3;3-6,8-9H,7H2,1-2H3;8H,4-6H2,1-3H3;2*4-8,11H,3H2,1-2H3/q;;;+1;;;;;;;;.
What are the key properties of 6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-propan-2-yloxyethyl]naphthalene;(4-butan-2-ylphenyl) difluoro(trifluoromethylsulfonylsulfamoyl)methanesulfonate;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;5-(4-methylphenyl)dibenzothiophen-5-ium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl) 2,2-dimethylbutanoate;[4-(2-phenyl-1-phenylmethoxyethoxy)phenyl] 2,2-dimethylbutanoate?
6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-propan-2-yloxyethyl]naphthalene;(4-butan-2-ylphenyl) difluoro(trifluoromethylsulfonylsulfamoyl)methanesulfonate;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;5-(4-methylphenyl)dibenzothiophen-5-ium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl) 2,2-dimethylbutanoate;[4-(2-phenyl-1-phenylmethoxyethoxy)phenyl] 2,2-dimethylbutanoate has a molecular weight of 3128.07 g/mol, XLogP of 46.35, 47 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-ylnaphthalen-2-ol;bis(4-butan-2-ylphenol);1-[2-(4-butan-2-ylphenoxy)-2-propan-2-yloxyethyl]naphthalene;(4-butan-2-ylphenyl) difluoro(trifluoromethylsulfonylsulfamoyl)methanesulfonate;1-butan-2-yl-4-(2-phenyl-1-propan-2-yloxyethoxy)benzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;5-(4-methylphenyl)dibenzothiophen-5-ium;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl) 2,2-dimethylbutanoate;[4-(2-phenyl-1-phenylmethoxyethoxy)phenyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 157141688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).