2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium)

C143H156F6O21S9+4 — CID 159930345

IUPAC2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium)
SMILESCC(C)(C)OC(=O)C(F)(F)S(=O)(=O)O.CCCCCCOC(=O)C(F)(F)S(=O)(=O)O.COc1cccc([S+](c2cccc(CO)c2)c2cccc(CO)c2)c1.O=C(OC1C2CC3CC(C2)CC1C3)C(F)(F)S(=O)(=O)O.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H36O3S.C21H21O3S.4C18H15S.C12H16F2O5S.C8H14F2O5S.C6H10F2O5S/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;1-24-18-7-4-10-21(13-18)25(19-8-2-5-16(11-19)14-22)20-9-3-6-17(12-20)15-23;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,20(16,17)18)11(15)19-10-8-2-6-1-7(4-8)5-9(10)3-6;1-2-3-4-5-6-15-7(11)8(9,10)16(12,13)14;1-5(2,3)13-4(9)6(7,8)14(10,11)12/h16-20H,1-15H2,(H,25,26,27);2-13,22-23H,14-15H2,1H3;4*1-15H;6-10H,1-5H2,(H,16,17,18);2-6H2,1H3,(H,12,13,14);1-3H3,(H,10,11,12)/q;5*+1;;;/p-1
InChIKeyNZOCOIRFHMVXJW-UHFFFAOYSA-M
MW2613.39 g/mol
LogP33.87
Rot. Bonds34

About 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium)

2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium) (PubChem CID 159930345) has the molecular formula C143H156F6O21S9+4 and a molecular weight of 2613.39 g/mol. Its IUPAC name is 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium).

Molecular Properties

Compound Name2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium)
PubChem CID159930345
Molecular FormulaC143H156F6O21S9+4
Molecular Weight2613.39 g/mol
Exact Mass2610.85
IUPAC Name2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium)
SMILESCC(C)(C)OC(=O)C(F)(F)S(=O)(=O)O.CCCCCCOC(=O)C(F)(F)S(=O)(=O)O.COc1cccc([S+](c2cccc(CO)c2)c2cccc(CO)c2)c1.O=C(OC1C2CC3CC(C2)CC1C3)C(F)(F)S(=O)(=O)O.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H36O3S.C21H21O3S.4C18H15S.C12H16F2O5S.C8H14F2O5S.C6H10F2O5S/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;1-24-18-7-4-10-21(13-18)25(19-8-2-5-16(11-19)14-22)20-9-3-6-17(12-20)15-23;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,20(16,17)18)11(15)19-10-8-2-6-1-7(4-8)5-9(10)3-6;1-2-3-4-5-6-15-7(11)8(9,10)16(12,13)14;1-5(2,3)13-4(9)6(7,8)14(10,11)12/h16-20H,1-15H2,(H,25,26,27);2-13,22-23H,14-15H2,1H3;4*1-15H;6-10H,1-5H2,(H,16,17,18);2-6H2,1H3,(H,12,13,14);1-3H3,(H,10,11,12)/q;5*+1;;;/p-1
InChIKeyNZOCOIRFHMVXJW-UHFFFAOYSA-M
XLogP33.87
TPSA348.90 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002613.39
LogP ≤ 533.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium) with MolForge

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Related Compounds

2-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;2-(4-diphenylsulfonio-2,6-dimethylphenoxy)-1,1-difluoropropane-1-sulfonate
CID 157275743
Bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylphenol;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-butan-2-yl-4-phenylbenzene;4-(4-butan-2-ylphenyl)phenol;9,10-dihydroanthracen-9-yl 2,2-dimethylbutanoate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate
CID 157341507
2-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[4-[(4-tert-butylphenyl)-(4-methylphenyl)sulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]ethanesulfonate
CID 157565444
[4-(1-Adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3-methoxyphenyl)-bis(3-methylphenyl)sulfanium;tris(1,3,5-tricyclohexyl-2-methylbenzene);triphenylsulfanium;tris[4-(ethoxymethyl)phenyl]sulfanium
CID 157610164
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(2,4,6-tricyclohexylphenyl) sulfate;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium
CID 157737657
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;bis(triphenylsulfanium);tris(3-methoxyphenyl)sulfanium
CID 157891620
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenoxy]sulfonylpropane-1-sulfonic acid;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium)
CID 157940783
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-[2-[4-Bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoroethanesulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(3-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 158063852
Bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate
CID 158144849
Bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;tris(4-butan-2-ylphenol);[(4-butan-2-ylphenoxy)sulfonyl-difluoromethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;tert-butyl 2,2-dimethylbutanoate;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;triphenylsulfanium
CID 158196737

Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium)?
The IUPAC name of 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium) (CID 159930345) is 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium).
What is the SMILES notation for 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium)?
The canonical SMILES for 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium) is CC(C)(C)OC(=O)C(F)(F)S(=O)(=O)O.CCCCCCOC(=O)C(F)(F)S(=O)(=O)O.COc1cccc([S+](c2cccc(CO)c2)c2cccc(CO)c2)c1.O=C(OC1C2CC3CC(C2)CC1C3)C(F)(F)S(=O)(=O)O.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium)?
The InChIKey is NZOCOIRFHMVXJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H36O3S.C21H21O3S.4C18H15S.C12H16F2O5S.C8H14F2O5S.C6H10F2O5S/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;1-24-18-7-4-10-21(13-18)25(19-8-2-5-16(11-19)14-22)20-9-3-6-17(12-20)15-23;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,20(16,17)18)11(15)19-10-8-2-6-1-7(4-8)5-9(10)3-6;1-2-3-4-5-6-15-7(11)8(9,10)16(12,13)14;1-5(2,3)13-4(9)6(7,8)14(10,11)12/h16-20H,1-15H2,(H,25,26,27);2-13,22-23H,14-15H2,1H3;4*1-15H;6-10H,1-5H2,(H,16,17,18);2-6H2,1H3,(H,12,13,14);1-3H3,(H,10,11,12)/q;5*+1;;;/p-1.
What are the key properties of 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium)?
2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium) has a molecular weight of 2613.39 g/mol, XLogP of 33.87, 34 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;2,4,6-tricyclohexylbenzenesulfonate;tetrakis(triphenylsulfanium) is sourced from PubChem (CID 159930345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).