bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonic acid;N,N,2-trimethyl-2-[4-(2-phenylpropan-2-yl)phenyl]propan-1-amine

C164H205F13N5O27S9+ — CID 159336087

IUPACbis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonic acid;N,N,2-trimethyl-2-[4-(2-phenylpropan-2-yl)phenyl]propan-1-amine
SMILESCC(COC(=O)CN1CCCCC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)CCOc1ccc([S+]2CCCC2)c2ccccc12.CN(C)CCOc1ccc([S+]2CCCC2)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCN(C)C.O=C(CCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F.[CH2+]C(C)(c1ccccc1)c1ccc(C(C)(C)CN(C)C)cc1
InChIInChI=1S/C28H32NO2S.C24H28NOS.C21H28N.C18H24NOS.C14H20F2O4S.C14H22NOS.3C13H18F2O5S.C6HF5O3S/c1-23(22-31-28(30)21-29-19-9-4-10-20-29)24-15-17-27(18-16-24)32(25-11-5-2-6-12-25)26-13-7-3-8-14-26;1-19-17-23(18-20(2)24(19)26-16-15-25(3)4)27(21-11-7-5-8-12-21)22-13-9-6-10-14-22;1-20(2,16-22(5)6)17-12-14-19(15-13-17)21(3,4)18-10-8-7-9-11-18;1-19(2)11-12-20-17-9-10-18(21-13-5-6-14-21)16-8-4-3-7-15(16)17;15-14(16,21(18,19)20)12(17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13;1-15(2)9-10-16-13-5-7-14(8-6-13)17-11-3-4-12-17;2*14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h2-3,5-8,11-18,23H,4,9-10,19-22H2,1H3;5-14,17-18H,15-16H2,1-4H3;7-15H,3,16H2,1-2,4-6H3;3-4,7-10H,5-6,11-14H2,1-2H3;9-11H,1-8H2,(H,18,19,20);5-8H,3-4,9-12H2,1-2H3;3*8-10H,1-7H2,(H,17,18,19);(H,12,13,14)/q4*+1;;+1;;;;/p-4
InChIKeyLFNYEMOHUWYFQU-UHFFFAOYSA-J
MW3214.03 g/mol
LogP31.84
Rot. Bonds48

About bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonic acid;N,N,2-trimethyl-2-[4-(2-phenylpropan-2-yl)phenyl]propan-1-amine

bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonic acid;N,N,2-trimethyl-2-[4-(2-phenylpropan-2-yl)phenyl]propan-1-amine (PubChem CID 159336087) has the molecular formula C164H205F13N5O27S9+ and a molecular weight of 3214.03 g/mol. Its IUPAC name is bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonic acid;N,N,2-trimethyl-2-[4-(2-phenylpropan-2-yl)phenyl]propan-1-amine.

Molecular Properties

Compound Namebis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonic acid;N,N,2-trimethyl-2-[4-(2-phenylpropan-2-yl)phenyl]propan-1-amine
PubChem CID159336087
Molecular FormulaC164H205F13N5O27S9+
Molecular Weight3214.03 g/mol
Exact Mass3211.21
IUPAC Namebis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonic acid;N,N,2-trimethyl-2-[4-(2-phenylpropan-2-yl)phenyl]propan-1-amine
SMILESCC(COC(=O)CN1CCCCC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)CCOc1ccc([S+]2CCCC2)c2ccccc12.CN(C)CCOc1ccc([S+]2CCCC2)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCN(C)C.O=C(CCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F.[CH2+]C(C)(c1ccccc1)c1ccc(C(C)(C)CN(C)C)cc1
InChIInChI=1S/C28H32NO2S.C24H28NOS.C21H28N.C18H24NOS.C14H20F2O4S.C14H22NOS.3C13H18F2O5S.C6HF5O3S/c1-23(22-31-28(30)21-29-19-9-4-10-20-29)24-15-17-27(18-16-24)32(25-11-5-2-6-12-25)26-13-7-3-8-14-26;1-19-17-23(18-20(2)24(19)26-16-15-25(3)4)27(21-11-7-5-8-12-21)22-13-9-6-10-14-22;1-20(2,16-22(5)6)17-12-14-19(15-13-17)21(3,4)18-10-8-7-9-11-18;1-19(2)11-12-20-17-9-10-18(21-13-5-6-14-21)16-8-4-3-7-15(16)17;15-14(16,21(18,19)20)12(17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13;1-15(2)9-10-16-13-5-7-14(8-6-13)17-11-3-4-12-17;2*14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h2-3,5-8,11-18,23H,4,9-10,19-22H2,1H3;5-14,17-18H,15-16H2,1-4H3;7-15H,3,16H2,1-2,4-6H3;3-4,7-10H,5-6,11-14H2,1-2H3;9-11H,1-8H2,(H,18,19,20);5-8H,3-4,9-12H2,1-2H3;3*8-10H,1-7H2,(H,17,18,19);(H,12,13,14)/q4*+1;;+1;;;;/p-4
InChIKeyLFNYEMOHUWYFQU-UHFFFAOYSA-J
XLogP31.84
TPSA449.33 Ų
H-Bond Donors1
H-Bond Acceptors31
Rotatable Bonds48
Heavy Atoms218
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003214.03
LogP ≤ 531.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonic acid;N,N,2-trimethyl-2-[4-(2-phenylpropan-2-yl)phenyl]propan-1-amine with MolForge

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Related Compounds

4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonic acid;bis(bis[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium);4-cyclohexyl-1,1-difluoro-2-oxobutane-1-sulfonic acid;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-difluorobutan-2-yl benzoate;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide;sulfur dioxide;bis(triphenylsulfanium)
CID 157072617
Bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-tert-butylphenyl)thian-1-ium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-naphthalen-1-ylthian-1-ium
CID 157141932
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxycarbonyloxymethyl]phenyl]-bis(4-methylphenyl)sulfanium;N,N-dimethyl-3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]butan-1-amine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium
CID 157341805
[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;5-phenyldibenzothiophen-5-ium;triphenylsulfanium
CID 157499862
[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(1-adamantyl)-1,1-difluoro-2-oxopropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-(4-tert-butylphenyl)thiolan-1-ium;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium)
CID 157501995
(4-tert-butylphenyl)-diphenylsulfanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;tris(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate;bis(triphenylsulfanium)
CID 158038060
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;4-methylbenzenesulfonate;tris(triphenylsulfanium)
CID 158102371
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexa-1,5-dien-1-yl(diphenyl)sulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2-methylbicyclo[2.2.1]heptane;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonic acid
CID 158106623
[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate;tris(triphenylsulfanium)
CID 158473622
4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,3,5-tricyclohexyl-2-methylbenzene;2,3,3-trifluorobutyl adamantane-1-carboxylate;bis(triphenylsulfanium)
CID 158477547
[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;1-(2-bicyclo[2.2.1]heptanyl)-1,1,3,3,3-pentafluoro-2-methylpropane-2-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-tert-butylphenyl)-diphenylsulfanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;cyclohexyl-methyl-phenylsulfanium;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;dimethyl(phenyl)sulfanium
CID 158536200
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate;methane;5-phenyldibenzothiophen-5-ium;triphenylsulfanium
CID 158599571

Frequently Asked Questions

What is the IUPAC name of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonic acid;N,N,2-trimethyl-2-[4-(2-phenylpropan-2-yl)phenyl]propan-1-amine?
The IUPAC name of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonic acid;N,N,2-trimethyl-2-[4-(2-phenylpropan-2-yl)phenyl]propan-1-amine (CID 159336087) is bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonic acid;N,N,2-trimethyl-2-[4-(2-phenylpropan-2-yl)phenyl]propan-1-amine.
What is the SMILES notation for bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonic acid;N,N,2-trimethyl-2-[4-(2-phenylpropan-2-yl)phenyl]propan-1-amine?
The canonical SMILES for bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonic acid;N,N,2-trimethyl-2-[4-(2-phenylpropan-2-yl)phenyl]propan-1-amine is CC(COC(=O)CN1CCCCC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)CCOc1ccc([S+]2CCCC2)c2ccccc12.CN(C)CCOc1ccc([S+]2CCCC2)cc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCN(C)C.O=C(CCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F.[CH2+]C(C)(c1ccccc1)c1ccc(C(C)(C)CN(C)C)cc1.
What is the InChIKey of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonic acid;N,N,2-trimethyl-2-[4-(2-phenylpropan-2-yl)phenyl]propan-1-amine?
The InChIKey is LFNYEMOHUWYFQU-UHFFFAOYSA-J. The full InChI is InChI=1S/C28H32NO2S.C24H28NOS.C21H28N.C18H24NOS.C14H20F2O4S.C14H22NOS.3C13H18F2O5S.C6HF5O3S/c1-23(22-31-28(30)21-29-19-9-4-10-20-29)24-15-17-27(18-16-24)32(25-11-5-2-6-12-25)26-13-7-3-8-14-26;1-19-17-23(18-20(2)24(19)26-16-15-25(3)4)27(21-11-7-5-8-12-21)22-13-9-6-10-14-22;1-20(2,16-22(5)6)17-12-14-19(15-13-17)21(3,4)18-10-8-7-9-11-18;1-19(2)11-12-20-17-9-10-18(21-13-5-6-14-21)16-8-4-3-7-15(16)17;15-14(16,21(18,19)20)12(17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13;1-15(2)9-10-16-13-5-7-14(8-6-13)17-11-3-4-12-17;2*14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h2-3,5-8,11-18,23H,4,9-10,19-22H2,1H3;5-14,17-18H,15-16H2,1-4H3;7-15H,3,16H2,1-2,4-6H3;3-4,7-10H,5-6,11-14H2,1-2H3;9-11H,1-8H2,(H,18,19,20);5-8H,3-4,9-12H2,1-2H3;3*8-10H,1-7H2,(H,17,18,19);(H,12,13,14)/q4*+1;;+1;;;;/p-4.
What are the key properties of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonic acid;N,N,2-trimethyl-2-[4-(2-phenylpropan-2-yl)phenyl]propan-1-amine?
bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonic acid;N,N,2-trimethyl-2-[4-(2-phenylpropan-2-yl)phenyl]propan-1-amine has a molecular weight of 3214.03 g/mol, XLogP of 31.84, 48 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonic acid;N,N,2-trimethyl-2-[4-(2-phenylpropan-2-yl)phenyl]propan-1-amine is sourced from PubChem (CID 159336087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).