4-acetyloxybenzenesulfonate;4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-hydroxynaphthalene-1-sulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;naphthalene-1-sulfonate;naphthalene-2-sulfonate;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

C172H141F17O66S17-16 — CID 158204886

IUPAC4-acetyloxybenzenesulfonate;4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-hydroxynaphthalene-1-sulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;naphthalene-1-sulfonate;naphthalene-2-sulfonate;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
SMILESCC(=O)Oc1ccc(S(=O)(=O)[O-])c2ccccc12.CC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.CC(=O)Oc1ccc2cc(S(=O)(=O)[O-])ccc2c1.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(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)c2ccccc12.O=S(=O)([O-])c1ccc(O)cc1.O=S(=O)([O-])c1ccc(Oc2ccccc2)cc1.O=S(=O)([O-])c1ccc2ccccc2c1.O=S(=O)([O-])c1cccc2ccccc12
InChIInChI=1S/C24H36O3S.C17H20O5S.C13H12O6S2.C12H6F4O4S.2C12H10O5S.C12H10O4S.C10H8O4S.2C10H8O3S.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;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;1-8(13)17-11-4-2-10-7-12(18(14,15)16)5-3-9(10)6-11;1-8(13)17-11-6-7-12(18(14,15)16)10-5-3-2-4-9(10)11;13-17(14,15)12-8-6-11(7-9-12)16-10-4-2-1-3-5-10;11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;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);1-4,11-13H,5-10H2,(H,19,20,21);2-9H,1H3,(H,14,15,16);1-5H,(H,17,18,19);2*2-7H,1H3,(H,14,15,16);1-9H,(H,13,14,15);1-6,11H,(H,12,13,14);2*1-7H,(H,11,12,13);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-16
InChIKeyGBJKEIXZPGGPBT-UHFFFAOYSA-A
MW4132.06 g/mol
LogP29.42
Rot. Bonds33

About 4-acetyloxybenzenesulfonate;4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-hydroxynaphthalene-1-sulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;naphthalene-1-sulfonate;naphthalene-2-sulfonate;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

4-acetyloxybenzenesulfonate;4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-hydroxynaphthalene-1-sulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;naphthalene-1-sulfonate;naphthalene-2-sulfonate;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 (PubChem CID 158204886) has the molecular formula C172H141F17O66S17-16 and a molecular weight of 4132.06 g/mol. Its IUPAC name is 4-acetyloxybenzenesulfonate;4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-hydroxynaphthalene-1-sulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;naphthalene-1-sulfonate;naphthalene-2-sulfonate;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.

Molecular Properties

Compound Name4-acetyloxybenzenesulfonate;4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-hydroxynaphthalene-1-sulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;naphthalene-1-sulfonate;naphthalene-2-sulfonate;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
PubChem CID158204886
Molecular FormulaC172H141F17O66S17-16
Molecular Weight4132.06 g/mol
Exact Mass4128.27
IUPAC Name4-acetyloxybenzenesulfonate;4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-hydroxynaphthalene-1-sulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;naphthalene-1-sulfonate;naphthalene-2-sulfonate;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
SMILESCC(=O)Oc1ccc(S(=O)(=O)[O-])c2ccccc12.CC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.CC(=O)Oc1ccc2cc(S(=O)(=O)[O-])ccc2c1.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(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)c2ccccc12.O=S(=O)([O-])c1ccc(O)cc1.O=S(=O)([O-])c1ccc(Oc2ccccc2)cc1.O=S(=O)([O-])c1ccc2ccccc2c1.O=S(=O)([O-])c1cccc2ccccc12
InChIInChI=1S/C24H36O3S.C17H20O5S.C13H12O6S2.C12H6F4O4S.2C12H10O5S.C12H10O4S.C10H8O4S.2C10H8O3S.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;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;1-8(13)17-11-4-2-10-7-12(18(14,15)16)5-3-9(10)6-11;1-8(13)17-11-6-7-12(18(14,15)16)10-5-3-2-4-9(10)11;13-17(14,15)12-8-6-11(7-9-12)16-10-4-2-1-3-5-10;11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;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);1-4,11-13H,5-10H2,(H,19,20,21);2-9H,1H3,(H,14,15,16);1-5H,(H,17,18,19);2*2-7H,1H3,(H,14,15,16);1-9H,(H,13,14,15);1-6,11H,(H,12,13,14);2*1-7H,(H,11,12,13);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-16
InChIKeyGBJKEIXZPGGPBT-UHFFFAOYSA-A
XLogP29.42
TPSA1161.38 Ų
H-Bond Donors3
H-Bond Acceptors66
Rotatable Bonds33
Heavy Atoms272
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004132.06
LogP ≤ 529.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1066

Analyze 4-acetyloxybenzenesulfonate;4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-hydroxynaphthalene-1-sulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;naphthalene-1-sulfonate;naphthalene-2-sulfonate;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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);benzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-methylbenzenesulfonate;2-methylbicyclo[2.2.1]heptane;pentakis(triphenylsulfanium)
CID 157081285
3,5-Dimethylbenzoic acid;[5-[(3,4-dimethylphenyl)methyl]-2-methylphenyl] formate;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol;5-methyl-2-(4-methyl-2-sulfophenyl)benzenesulfonic acid;1,2,3,4,5-pentamethylbenzene;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene
CID 157280796
4-Butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;6-(2,2-dimethylbutanoyloxy)hexane-1-sulfonate;8-(2,2-dimethylbutanoyloxy)octane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]naphthalene-1-sulfonate;[4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[4-(2-methylbutan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 157375691
Bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 157444616
4-Butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;methane;1-[4-(trifluoromethyl)phenyl]ethyl 2,2-dimethylbutanoate;triphenylsulfanium
CID 157446053
4-Butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)ethanesulfonate;6-(2,2-dimethylbutanoyloxy)hexane-1-sulfonate;8-(2,2-dimethylbutanoyloxy)octane-1-sulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;4-[3-(2,2-dimethylbutanoyloxy)propoxy]naphthalene-1-sulfonate;[4-[3-(2,2-dimethylbutanoyloxy)propoxy]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 157562935
Bis(4-tert-butylphenyl)iodanium;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2-methylbutanoate;triphenylsulfanium
CID 157639350
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;tris(2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate);bis((4-fluorophenyl)-diphenylsulfanium);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;naphthalen-1-yl(diphenyl)sulfanium
CID 157654482
Bis(4-tert-butylphenyl)iodanium;bis(4-butan-2-ylphenol);3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2-methylbutanoate
CID 157662812
Bis(4-tert-butylphenyl)iodanium;tris(4-butan-2-ylphenol);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1,2-diphenylethyl 2,2-dimethylbutanoate;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;triphenylsulfanium
CID 157733578
Bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;triphenylsulfanium
CID 157780611
Bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium
CID 157810969

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxybenzenesulfonate;4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-hydroxynaphthalene-1-sulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;naphthalene-1-sulfonate;naphthalene-2-sulfonate;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?
The IUPAC name of 4-acetyloxybenzenesulfonate;4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-hydroxynaphthalene-1-sulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;naphthalene-1-sulfonate;naphthalene-2-sulfonate;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 (CID 158204886) is 4-acetyloxybenzenesulfonate;4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-hydroxynaphthalene-1-sulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;naphthalene-1-sulfonate;naphthalene-2-sulfonate;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.
What is the SMILES notation for 4-acetyloxybenzenesulfonate;4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-hydroxynaphthalene-1-sulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;naphthalene-1-sulfonate;naphthalene-2-sulfonate;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?
The canonical SMILES for 4-acetyloxybenzenesulfonate;4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-hydroxynaphthalene-1-sulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;naphthalene-1-sulfonate;naphthalene-2-sulfonate;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 is CC(=O)Oc1ccc(S(=O)(=O)[O-])c2ccccc12.CC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.CC(=O)Oc1ccc2cc(S(=O)(=O)[O-])ccc2c1.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(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)c2ccccc12.O=S(=O)([O-])c1ccc(O)cc1.O=S(=O)([O-])c1ccc(Oc2ccccc2)cc1.O=S(=O)([O-])c1ccc2ccccc2c1.O=S(=O)([O-])c1cccc2ccccc12.
What is the InChIKey of 4-acetyloxybenzenesulfonate;4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-hydroxynaphthalene-1-sulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;naphthalene-1-sulfonate;naphthalene-2-sulfonate;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?
The InChIKey is GBJKEIXZPGGPBT-UHFFFAOYSA-A. The full InChI is InChI=1S/C24H36O3S.C17H20O5S.C13H12O6S2.C12H6F4O4S.2C12H10O5S.C12H10O4S.C10H8O4S.2C10H8O3S.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;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;1-8(13)17-11-4-2-10-7-12(18(14,15)16)5-3-9(10)6-11;1-8(13)17-11-6-7-12(18(14,15)16)10-5-3-2-4-9(10)11;13-17(14,15)12-8-6-11(7-9-12)16-10-4-2-1-3-5-10;11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;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);1-4,11-13H,5-10H2,(H,19,20,21);2-9H,1H3,(H,14,15,16);1-5H,(H,17,18,19);2*2-7H,1H3,(H,14,15,16);1-9H,(H,13,14,15);1-6,11H,(H,12,13,14);2*1-7H,(H,11,12,13);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-16.
What are the key properties of 4-acetyloxybenzenesulfonate;4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-hydroxynaphthalene-1-sulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;naphthalene-1-sulfonate;naphthalene-2-sulfonate;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?
4-acetyloxybenzenesulfonate;4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-hydroxynaphthalene-1-sulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;naphthalene-1-sulfonate;naphthalene-2-sulfonate;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 has a molecular weight of 4132.06 g/mol, XLogP of 29.42, 33 rotatable bonds, 3 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxybenzenesulfonate;4-acetyloxynaphthalene-1-sulfonate;6-acetyloxynaphthalene-2-sulfonate;4-(adamantane-1-carbonyloxy)benzenesulfonate;4-hydroxybenzenesulfonate;4-hydroxynaphthalene-1-sulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;naphthalene-1-sulfonate;naphthalene-2-sulfonate;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 is sourced from PubChem (CID 158204886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).