4-acetyloxybenzenesulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate;4-phenoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate;2,3,5,6-tetrafluoro-4-methoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate

C139H131F17O49S13-12 — CID 161421119

IUPAC4-acetyloxybenzenesulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate;4-phenoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate;2,3,5,6-tetrafluoro-4-methoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate
SMILESCC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.COc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.COc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)[O-])cc2)cc1.O=C(Oc1ccc(S(=O)(=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])c1c(C2CCCC2)cc(C2CCCC2)cc1C1CCCC1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.O=S(=O)([O-])c1c(F)c(F)c(O)c(F)c1F.O=S(=O)([O-])c1c(F)c(F)c(Oc2ccccc2)c(F)c1F.O=S(=O)([O-])c1ccc(O)cc1.O=S(=O)([O-])c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H36O3S.C21H30O3S.C17H20O5S.C13H12O6S2.C12H6F4O4S.C12H10O4S.C8H8O5S.C7H4F4O4S.C7H8O4S.C6HF5O3S.C6H2F4O4S.C6H6O4S/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;22-25(23,24)21-19(16-9-3-4-10-16)13-18(15-7-1-2-8-15)14-20(21)17-11-5-6-12-17;18-16(22-14-1-3-15(4-2-14)23(19,20)21)17-8-11-5-12(9-17)7-13(6-11)10-17;1-10-2-6-13(7-3-10)21(17,18)19-11-4-8-12(9-5-11)20(14,15)16;13-7-9(15)12(21(17,18)19)10(16)8(14)11(7)20-6-4-2-1-3-5-6;13-17(14,15)12-8-6-11(7-9-12)16-10-4-2-1-3-5-10;1-6(9)13-7-2-4-8(5-3-7)14(10,11)12;1-15-6-2(8)4(10)7(16(12,13)14)5(11)3(6)9;1-11-6-2-4-7(5-3-6)12(8,9)10;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;7-1-3(9)6(15(12,13)14)4(10)2(8)5(1)11;7-5-1-3-6(4-2-5)11(8,9)10/h16-20H,1-15H2,(H,25,26,27);13-17H,1-12H2,(H,22,23,24);1-4,11-13H,5-10H2,(H,19,20,21);2-9H,1H3,(H,14,15,16);1-5H,(H,17,18,19);1-9H,(H,13,14,15);2-5H,1H3,(H,10,11,12);1H3,(H,12,13,14);2-5H,1H3,(H,8,9,10);(H,12,13,14);11H,(H,12,13,14);1-4,7H,(H,8,9,10)/p-12
InChIKeyVWTBFJRNTXKDBZ-UHFFFAOYSA-B
MW3325.36 g/mol
LogP26.71
Rot. Bonds30

About 4-acetyloxybenzenesulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate;4-phenoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate;2,3,5,6-tetrafluoro-4-methoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate

4-acetyloxybenzenesulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate;4-phenoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate;2,3,5,6-tetrafluoro-4-methoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate (PubChem CID 161421119) has the molecular formula C139H131F17O49S13-12 and a molecular weight of 3325.36 g/mol. Its IUPAC name is 4-acetyloxybenzenesulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate;4-phenoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate;2,3,5,6-tetrafluoro-4-methoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate.

Molecular Properties

Compound Name4-acetyloxybenzenesulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate;4-phenoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate;2,3,5,6-tetrafluoro-4-methoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate
PubChem CID161421119
Molecular FormulaC139H131F17O49S13-12
Molecular Weight3325.36 g/mol
Exact Mass3322.39
IUPAC Name4-acetyloxybenzenesulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate;4-phenoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate;2,3,5,6-tetrafluoro-4-methoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate
SMILESCC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.COc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.COc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)[O-])cc2)cc1.O=C(Oc1ccc(S(=O)(=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])c1c(C2CCCC2)cc(C2CCCC2)cc1C1CCCC1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.O=S(=O)([O-])c1c(F)c(F)c(O)c(F)c1F.O=S(=O)([O-])c1c(F)c(F)c(Oc2ccccc2)c(F)c1F.O=S(=O)([O-])c1ccc(O)cc1.O=S(=O)([O-])c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H36O3S.C21H30O3S.C17H20O5S.C13H12O6S2.C12H6F4O4S.C12H10O4S.C8H8O5S.C7H4F4O4S.C7H8O4S.C6HF5O3S.C6H2F4O4S.C6H6O4S/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;22-25(23,24)21-19(16-9-3-4-10-16)13-18(15-7-1-2-8-15)14-20(21)17-11-5-6-12-17;18-16(22-14-1-3-15(4-2-14)23(19,20)21)17-8-11-5-12(9-17)7-13(6-11)10-17;1-10-2-6-13(7-3-10)21(17,18)19-11-4-8-12(9-5-11)20(14,15)16;13-7-9(15)12(21(17,18)19)10(16)8(14)11(7)20-6-4-2-1-3-5-6;13-17(14,15)12-8-6-11(7-9-12)16-10-4-2-1-3-5-10;1-6(9)13-7-2-4-8(5-3-7)14(10,11)12;1-15-6-2(8)4(10)7(16(12,13)14)5(11)3(6)9;1-11-6-2-4-7(5-3-6)12(8,9)10;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;7-1-3(9)6(15(12,13)14)4(10)2(8)5(1)11;7-5-1-3-6(4-2-5)11(8,9)10/h16-20H,1-15H2,(H,25,26,27);13-17H,1-12H2,(H,22,23,24);1-4,11-13H,5-10H2,(H,19,20,21);2-9H,1H3,(H,14,15,16);1-5H,(H,17,18,19);1-9H,(H,13,14,15);2-5H,1H3,(H,10,11,12);1H3,(H,12,13,14);2-5H,1H3,(H,8,9,10);(H,12,13,14);11H,(H,12,13,14);1-4,7H,(H,8,9,10)/p-12
InChIKeyVWTBFJRNTXKDBZ-UHFFFAOYSA-B
XLogP26.71
TPSA859.75 Ų
H-Bond Donors2
H-Bond Acceptors49
Rotatable Bonds30
Heavy Atoms218
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003325.36
LogP ≤ 526.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-acetyloxybenzenesulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate;4-phenoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate;2,3,5,6-tetrafluoro-4-methoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

2-Acetyloxy-1,1-difluoropropane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);(4-tert-butylphenyl)-diphenylsulfanium;2-(cyclohexanecarbonyloxy)-1,1-difluoropropane-1-sulfonate;(3,5-dimethylphenyl)-diphenylsulfanium;tetrakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-fluorophenyl)-diphenylsulfanium);(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;naphthalen-1-yl(diphenyl)sulfanium
CID 158012043
Bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);(4-tert-butylphenyl)-diphenylsulfanium;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(3,5-dimethylphenyl)-diphenylsulfanium;tetrakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate);bis(2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis((4-fluorophenyl)-diphenylsulfanium);(4-hydroxyphenyl)-diphenylsulfanium;(4-hydroxyphenyl)-phenylsulfanium;(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium;naphthalen-1-yl(diphenyl)sulfanium
CID 158021919
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-(1-adamantyl)-2-methylpropanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis((4-tert-butylphenyl)-diphenylsulfanium);2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate);2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis((4-fluorophenyl)-diphenylsulfanium);(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;naphthalen-1-yl(diphenyl)sulfanium
CID 158303198
2-Acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);(4-tert-butylphenyl)-diphenylsulfanium;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(3,5-dimethylphenyl)-diphenylsulfanium;tetrakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate);2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis((4-fluorophenyl)-diphenylsulfanium);bis((4-hydroxyphenyl)-diphenylsulfanium);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;naphthalen-1-yl(diphenyl)sulfanium
CID 158759391
2-Acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;tris(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);(4-tert-butylphenyl)-diphenylsulfanium;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(3,5-dimethylphenyl)-diphenylsulfanium;bis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate);2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis((4-fluorophenyl)-diphenylsulfanium);(4-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium
CID 159307297
(4-Butoxyphenyl)-diphenylsulfanium;[4-(2,2-dimethylpropanoyloxy)phenyl]-diphenylsulfanium;diphenyl-(2,4,6-trimethylphenyl)sulfanium;bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);(4-octoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;(4-pentanoyloxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;tris(4-tert-butylphenyl)sulfanium
CID 159483013
2-Acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis((4-tert-butylphenyl)-diphenylsulfanium);2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(3,5-dimethylphenyl)-diphenylsulfanium;pentakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate);2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis((4-fluorophenyl)-diphenylsulfanium);bis((4-hydroxyphenyl)-diphenylsulfanium);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;naphthalen-1-yl(diphenyl)sulfanium
CID 159885541
1-Benzyl-4-butoxybenzene;2-butoxycarbonylbenzenesulfonic acid;bis(1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene);bis(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);1-(2-methylbutan-2-yl)-4-[[4-(2-methylbutan-2-yl)phenyl]methyl]benzene;bis(2,3,4,5,6-pentafluorobenzenesulfonic acid);toluene;bis(trifluoromethanesulfonic acid);2,4,6-tri(propan-2-yl)benzenesulfonic acid
CID 159961899
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)benzenesulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;4-(1-adamantylmethoxy)benzenesulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid
CID 160029749
2-Acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;tris(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);(4-tert-butylphenyl)-diphenylsulfanium;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(3,5-dimethylphenyl)-diphenylsulfanium;tris(2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate);2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis((4-fluorophenyl)-diphenylsulfanium);(4-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;naphthalen-1-yl(diphenyl)sulfanium;5-phenyldibenzothiophen-5-ium
CID 160046129
2-Acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis((4-tert-butylphenyl)-diphenylsulfanium);2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate);2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis((4-fluorophenyl)-diphenylsulfanium);bis((4-hydroxyphenyl)-diphenylsulfanium);bis((4-methylphenyl)-diphenylsulfanium);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;naphthalen-1-yl(diphenyl)sulfanium
CID 160360907
2-Acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;tris(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis((4-tert-butylphenyl)-diphenylsulfanium);2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate);2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis((4-fluorophenyl)-diphenylsulfanium);bis((4-hydroxyphenyl)-diphenylsulfanium);bis((4-methylphenyl)-diphenylsulfanium);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;naphthalen-1-yl(diphenyl)sulfanium;5-phenyldibenzothiophen-5-ium
CID 160366432

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxybenzenesulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate;4-phenoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate;2,3,5,6-tetrafluoro-4-methoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate?
The IUPAC name of 4-acetyloxybenzenesulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate;4-phenoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate;2,3,5,6-tetrafluoro-4-methoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate (CID 161421119) is 4-acetyloxybenzenesulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate;4-phenoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate;2,3,5,6-tetrafluoro-4-methoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate.
What is the SMILES notation for 4-acetyloxybenzenesulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate;4-phenoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate;2,3,5,6-tetrafluoro-4-methoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate?
The canonical SMILES for 4-acetyloxybenzenesulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate;4-phenoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate;2,3,5,6-tetrafluoro-4-methoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate is CC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.COc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.COc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)[O-])cc2)cc1.O=C(Oc1ccc(S(=O)(=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])c1c(C2CCCC2)cc(C2CCCC2)cc1C1CCCC1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)([O-])c1c(F)c(F)c(F)c(F)c1F.O=S(=O)([O-])c1c(F)c(F)c(O)c(F)c1F.O=S(=O)([O-])c1c(F)c(F)c(Oc2ccccc2)c(F)c1F.O=S(=O)([O-])c1ccc(O)cc1.O=S(=O)([O-])c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-acetyloxybenzenesulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate;4-phenoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate;2,3,5,6-tetrafluoro-4-methoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate?
The InChIKey is VWTBFJRNTXKDBZ-UHFFFAOYSA-B. The full InChI is InChI=1S/C24H36O3S.C21H30O3S.C17H20O5S.C13H12O6S2.C12H6F4O4S.C12H10O4S.C8H8O5S.C7H4F4O4S.C7H8O4S.C6HF5O3S.C6H2F4O4S.C6H6O4S/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;22-25(23,24)21-19(16-9-3-4-10-16)13-18(15-7-1-2-8-15)14-20(21)17-11-5-6-12-17;18-16(22-14-1-3-15(4-2-14)23(19,20)21)17-8-11-5-12(9-17)7-13(6-11)10-17;1-10-2-6-13(7-3-10)21(17,18)19-11-4-8-12(9-5-11)20(14,15)16;13-7-9(15)12(21(17,18)19)10(16)8(14)11(7)20-6-4-2-1-3-5-6;13-17(14,15)12-8-6-11(7-9-12)16-10-4-2-1-3-5-10;1-6(9)13-7-2-4-8(5-3-7)14(10,11)12;1-15-6-2(8)4(10)7(16(12,13)14)5(11)3(6)9;1-11-6-2-4-7(5-3-6)12(8,9)10;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;7-1-3(9)6(15(12,13)14)4(10)2(8)5(1)11;7-5-1-3-6(4-2-5)11(8,9)10/h16-20H,1-15H2,(H,25,26,27);13-17H,1-12H2,(H,22,23,24);1-4,11-13H,5-10H2,(H,19,20,21);2-9H,1H3,(H,14,15,16);1-5H,(H,17,18,19);1-9H,(H,13,14,15);2-5H,1H3,(H,10,11,12);1H3,(H,12,13,14);2-5H,1H3,(H,8,9,10);(H,12,13,14);11H,(H,12,13,14);1-4,7H,(H,8,9,10)/p-12.
What are the key properties of 4-acetyloxybenzenesulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate;4-phenoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate;2,3,5,6-tetrafluoro-4-methoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate?
4-acetyloxybenzenesulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate;4-phenoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate;2,3,5,6-tetrafluoro-4-methoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate has a molecular weight of 3325.36 g/mol, XLogP of 26.71, 30 rotatable bonds, 2 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxybenzenesulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;2,3,4,5,6-pentafluorobenzenesulfonate;4-phenoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate;2,3,5,6-tetrafluoro-4-methoxybenzenesulfonate;2,3,5,6-tetrafluoro-4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate is sourced from PubChem (CID 161421119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).