2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;2-[4,8-bis(cyclohexylmethoxy)naphthalen-1-yl]-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-[1-hydroxy-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone

C117H147F14O24S8- — CID 162114575

IUPAC2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;2-[4,8-bis(cyclohexylmethoxy)naphthalen-1-yl]-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-[1-hydroxy-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone
SMILESCC(=O)c1cc([S+]2CCCC2)c2ccccc2c1O.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CC12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.c1cc(OCC2CCCCC2)c2c([S+]3CC4CCCCC4C3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
InChIInChI=1S/C32H45O2S.C21H27OS.C16H16O2S.C14H18F6O5S2.C13H18F2O5S.C12H14F2O6S.C9H12F4O3S/c1-3-10-24(11-4-1)20-33-29-18-19-31(35-22-26-14-7-8-15-27(26)23-35)32-28(29)16-9-17-30(32)34-21-25-12-5-2-6-13-25;1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-11(17)14-10-15(19-8-4-5-9-19)12-6-2-3-7-13(12)16(14)18;15-12(16,14(19,20)27(23,24)25)13(17,18)26(21,22)7-11-4-8-1-9(5-11)3-10(2-8)6-11;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h9,16-19,24-27H,1-8,10-15,20-23H2;4-5,10-13,17H,1-3,6-9,14-16H2;2-3,6-7,10H,4-5,8-9H2,1H3;8-10H,1-7H2,(H,23,24,25);8-10H,1-7H2,(H,17,18,19);6-8H,1-5H2,(H,17,18,19);5-7H,1-4H2,(H,14,15,16)/q2*+1;;;;;/p-3
InChIKeyZGPFHZWBYJWVOZ-UHFFFAOYSA-K
MW2459.95 g/mol
LogP25.52
Rot. Bonds29

About 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;2-[4,8-bis(cyclohexylmethoxy)naphthalen-1-yl]-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-[1-hydroxy-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;2-[4,8-bis(cyclohexylmethoxy)naphthalen-1-yl]-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-[1-hydroxy-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone (PubChem CID 162114575) has the molecular formula C117H147F14O24S8- and a molecular weight of 2459.95 g/mol. Its IUPAC name is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;2-[4,8-bis(cyclohexylmethoxy)naphthalen-1-yl]-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-[1-hydroxy-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone.

Molecular Properties

Compound Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;2-[4,8-bis(cyclohexylmethoxy)naphthalen-1-yl]-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-[1-hydroxy-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone
PubChem CID162114575
Molecular FormulaC117H147F14O24S8-
Molecular Weight2459.95 g/mol
Exact Mass2457.78
IUPAC Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;2-[4,8-bis(cyclohexylmethoxy)naphthalen-1-yl]-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-[1-hydroxy-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone
SMILESCC(=O)c1cc([S+]2CCCC2)c2ccccc2c1O.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CC12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.c1cc(OCC2CCCCC2)c2c([S+]3CC4CCCCC4C3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
InChIInChI=1S/C32H45O2S.C21H27OS.C16H16O2S.C14H18F6O5S2.C13H18F2O5S.C12H14F2O6S.C9H12F4O3S/c1-3-10-24(11-4-1)20-33-29-18-19-31(35-22-26-14-7-8-15-27(26)23-35)32-28(29)16-9-17-30(32)34-21-25-12-5-2-6-13-25;1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-11(17)14-10-15(19-8-4-5-9-19)12-6-2-3-7-13(12)16(14)18;15-12(16,14(19,20)27(23,24)25)13(17,18)26(21,22)7-11-4-8-1-9(5-11)3-10(2-8)6-11;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h9,16-19,24-27H,1-8,10-15,20-23H2;4-5,10-13,17H,1-3,6-9,14-16H2;2-3,6-7,10H,4-5,8-9H2,1H3;8-10H,1-7H2,(H,23,24,25);8-10H,1-7H2,(H,17,18,19);6-8H,1-5H2,(H,17,18,19);5-7H,1-4H2,(H,14,15,16)/q2*+1;;;;;/p-3
InChIKeyZGPFHZWBYJWVOZ-UHFFFAOYSA-K
XLogP25.52
TPSA397.60 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds29
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002459.95
LogP ≤ 525.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;2-[4,8-bis(cyclohexylmethoxy)naphthalen-1-yl]-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-[1-hydroxy-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone with MolForge

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Related Compounds

3,3-difluorobutan-2-yl adamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;methane;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol)
CID 157159628
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium)
CID 157167834
2-Butan-2-ylanthracene-9,10-dione;2-(4-butan-2-ylphenyl)propan-2-ol;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2-methylbutanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[2-(3-methylpentanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate
CID 157199405
2-(2-Bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,2,2-tetrafluoroethanesulfonate;3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;(4-cyclohexyloxyphenyl)-diphenylsulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-1-sulfonate;(4-hydroxynaphthalen-1-yl)-dimethylsulfanium;(4-hydroxyphenyl)-dimethylsulfanium;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonate;bis(1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfonate);triphenylsulfanium
CID 157292661
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,2,2-tetrafluoroethanesulfonate;bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;[difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methylphenyl)-diphenylsulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
CID 157294641
2-Butan-2-ylanthracene-9,10-dione;4-butan-2-yl-2-fluoro-1-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium
CID 157295600
tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenyl-9H-thioxanthen-10-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium;bis(triphenylsulfanium)
CID 157359573
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(2-[(4-diphenylsulfoniofuran-2-yl)methylsulfanyl]-2-oxoethanesulfonate);1-naphthalen-1-ylthiolan-1-ium;2-oxo-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanesulfonate;bis(triphenylsulfanium)
CID 157389146
3-(1-Adamantyloxy)-1,1,2-trifluoropropane-1-sulfonate;4-(cyclohexanecarbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;4-cyclohexyloxy-1,1,2-trifluorobutane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;1-phenyl-1-benzothiophen-1-ium;3-(thiolan-1-ium-1-yl)-1-benzothiophene;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1,1,2-trifluoro-4-propanoyloxybutane-1-sulfonate;1,1,2-trifluoro-4-(tricyclo[5.2.1.02,6]decane-8-carbonyloxy)butane-1-sulfonate
CID 157392667
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
CID 157474036
CID 157474036
Bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,2,2-tetrafluoroethanesulfonate;3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;cyclohexyl-methyl-phenylsulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;(4-hydroxyphenyl)-dimethylsulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfonate);triphenylsulfanium
CID 157514752

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;2-[4,8-bis(cyclohexylmethoxy)naphthalen-1-yl]-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-[1-hydroxy-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone?
The IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;2-[4,8-bis(cyclohexylmethoxy)naphthalen-1-yl]-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-[1-hydroxy-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone (CID 162114575) is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;2-[4,8-bis(cyclohexylmethoxy)naphthalen-1-yl]-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-[1-hydroxy-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone.
What is the SMILES notation for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;2-[4,8-bis(cyclohexylmethoxy)naphthalen-1-yl]-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-[1-hydroxy-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone?
The canonical SMILES for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;2-[4,8-bis(cyclohexylmethoxy)naphthalen-1-yl]-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-[1-hydroxy-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone is CC(=O)c1cc([S+]2CCCC2)c2ccccc2c1O.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CC12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.c1cc(OCC2CCCCC2)c2c([S+]3CC4CCCCC4C3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.
What is the InChIKey of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;2-[4,8-bis(cyclohexylmethoxy)naphthalen-1-yl]-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-[1-hydroxy-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone?
The InChIKey is ZGPFHZWBYJWVOZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C32H45O2S.C21H27OS.C16H16O2S.C14H18F6O5S2.C13H18F2O5S.C12H14F2O6S.C9H12F4O3S/c1-3-10-24(11-4-1)20-33-29-18-19-31(35-22-26-14-7-8-15-27(26)23-35)32-28(29)16-9-17-30(32)34-21-25-12-5-2-6-13-25;1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-11(17)14-10-15(19-8-4-5-9-19)12-6-2-3-7-13(12)16(14)18;15-12(16,14(19,20)27(23,24)25)13(17,18)26(21,22)7-11-4-8-1-9(5-11)3-10(2-8)6-11;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h9,16-19,24-27H,1-8,10-15,20-23H2;4-5,10-13,17H,1-3,6-9,14-16H2;2-3,6-7,10H,4-5,8-9H2,1H3;8-10H,1-7H2,(H,23,24,25);8-10H,1-7H2,(H,17,18,19);6-8H,1-5H2,(H,17,18,19);5-7H,1-4H2,(H,14,15,16)/q2*+1;;;;;/p-3.
What are the key properties of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;2-[4,8-bis(cyclohexylmethoxy)naphthalen-1-yl]-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-[1-hydroxy-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone?
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;2-[4,8-bis(cyclohexylmethoxy)naphthalen-1-yl]-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-[1-hydroxy-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone has a molecular weight of 2459.95 g/mol, XLogP of 25.52, 29 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;2-[4,8-bis(cyclohexylmethoxy)naphthalen-1-yl]-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-[1-hydroxy-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone is sourced from PubChem (CID 162114575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).