2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide

C144H161F19N6O29S9 — CID 158281838

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
SMILESCCOC(=O)CN(CC(=O)OCC)C(C)CCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCOC(=O)CN(CCCc1ccc([S+](c2ccc(C)cc2)c2ccc(OC)cc2)cc1)CC(=O)OCC.CCOC(=O)CN(CCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCOC1=O.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(CCC(C)N(C)CC#N)cc2)cc1.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)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.O=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)[N-]1
InChIInChI=1S/C31H38NO5S.C30H36NO4S.C28H30NO4S.C27H31N2S.C12H14F2O6S.C9H12F4O3S.C4HF9O3S.C3H2F4NO4S2/c1-5-36-30(33)22-32(23-31(34)37-6-2)21-7-8-25-11-17-28(18-12-25)38(27-15-9-24(3)10-16-27)29-19-13-26(35-4)14-20-29;1-4-34-29(32)22-31(23-30(33)35-5-2)24(3)16-17-25-18-20-28(21-19-25)36(26-12-8-6-9-13-26)27-14-10-7-11-15-27;1-2-32-27(30)21-29(26-18-20-33-28(26)31)19-17-22-13-15-25(16-14-22)34(23-9-5-3-6-10-23)24-11-7-4-8-12-24;1-21-5-13-25(14-6-21)30(26-15-7-22(2)8-16-26)27-17-11-24(12-18-27)10-9-23(3)29(4)20-19-28;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;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h9-20H,5-8,21-23H2,1-4H3;6-15,18-21,24H,4-5,16-17,22-23H2,1-3H3;3-16,26H,2,17-21H2,1H3;5-8,11-18,23H,9-10,20H2,1-4H3;6-8H,1-5H2,(H,17,18,19);5-7H,1-4H2,(H,14,15,16);(H,14,15,16);1H2/q4*+1;;;;-1/p-3
InChIKeyGKHRWPGATUHSMB-UHFFFAOYSA-K
MW3089.45 g/mol
LogP26.90
Rot. Bonds54

About 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide

2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (PubChem CID 158281838) has the molecular formula C144H161F19N6O29S9 and a molecular weight of 3089.45 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
PubChem CID158281838
Molecular FormulaC144H161F19N6O29S9
Molecular Weight3089.45 g/mol
Exact Mass3086.85
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
SMILESCCOC(=O)CN(CC(=O)OCC)C(C)CCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCOC(=O)CN(CCCc1ccc([S+](c2ccc(C)cc2)c2ccc(OC)cc2)cc1)CC(=O)OCC.CCOC(=O)CN(CCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCOC1=O.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(CCC(C)N(C)CC#N)cc2)cc1.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)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.O=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)[N-]1
InChIInChI=1S/C31H38NO5S.C30H36NO4S.C28H30NO4S.C27H31N2S.C12H14F2O6S.C9H12F4O3S.C4HF9O3S.C3H2F4NO4S2/c1-5-36-30(33)22-32(23-31(34)37-6-2)21-7-8-25-11-17-28(18-12-25)38(27-15-9-24(3)10-16-27)29-19-13-26(35-4)14-20-29;1-4-34-29(32)22-31(23-30(33)35-5-2)24(3)16-17-25-18-20-28(21-19-25)36(26-12-8-6-9-13-26)27-14-10-7-11-15-27;1-2-32-27(30)21-29(26-18-20-33-28(26)31)19-17-22-13-15-25(16-14-22)34(23-9-5-3-6-10-23)24-11-7-4-8-12-24;1-21-5-13-25(14-6-21)30(26-15-7-22(2)8-16-26)27-17-11-24(12-18-27)10-9-23(3)29(4)20-19-28;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;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h9-20H,5-8,21-23H2,1-4H3;6-15,18-21,24H,4-5,16-17,22-23H2,1-3H3;3-16,26H,2,17-21H2,1H3;5-8,11-18,23H,9-10,20H2,1-4H3;6-8H,1-5H2,(H,17,18,19);5-7H,1-4H2,(H,14,15,16);(H,14,15,16);1H2/q4*+1;;;;-1/p-3
InChIKeyGKHRWPGATUHSMB-UHFFFAOYSA-K
XLogP26.90
TPSA501.13 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds54
Heavy Atoms207
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003089.45
LogP ≤ 526.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide with MolForge

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Related Compounds

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-hexafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[1-[2-[2-(1-adamantyl)ethyl-methylamino]ethoxy]ethyl]phenyl]-diphenylsulfanium;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(7,7-dimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium
CID 159713380
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[2-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]propanoyloxy]propan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
CID 159807867
2-(2-Bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-(dimethylamino)ethoxycarbonyl]phenyl]-diphenylsulfanium
CID 161176811
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-oxopropane-1-sulfonate;[4-[1-[2-[2-(1-adamantyl)ethyl-methylamino]ethoxy]ethyl]phenyl]-diphenylsulfanium;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxymethyl]-3,5-dimethylphenyl]-diphenylsulfanium;(7,7-dimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium;methane
CID 161698854
2-(2-Bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[1-[2-[cyanomethyl(methyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[2-[3-[methyl-(2-oxooxolan-3-yl)amino]propoxy]ethyl]phenyl]-diphenylsulfanium;[4-[2-(2-morpholin-4-ylacetyl)oxyethyl]phenyl]-diphenylsulfanium;bis(4,4,5,5-tetrafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide)
CID 164997121
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;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;[4-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-phenyliodanium;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium
CID 165036705
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-[2-[(2-ethoxy-2-oxoethyl)-methylamino]propanoyloxy]ethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[methyl-(2-oxooxolan-3-yl)amino]propanoyloxy]propan-2-yl]phenyl]-diphenylsulfanium;4,4,5,5-tetrafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
CID 165100297

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (CID 158281838) is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is CCOC(=O)CN(CC(=O)OCC)C(C)CCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCOC(=O)CN(CCCc1ccc([S+](c2ccc(C)cc2)c2ccc(OC)cc2)cc1)CC(=O)OCC.CCOC(=O)CN(CCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCOC1=O.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(CCC(C)N(C)CC#N)cc2)cc1.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)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.O=S1(=O)CC(F)(F)C(F)(F)S(=O)(=O)[N-]1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
The InChIKey is GKHRWPGATUHSMB-UHFFFAOYSA-K. The full InChI is InChI=1S/C31H38NO5S.C30H36NO4S.C28H30NO4S.C27H31N2S.C12H14F2O6S.C9H12F4O3S.C4HF9O3S.C3H2F4NO4S2/c1-5-36-30(33)22-32(23-31(34)37-6-2)21-7-8-25-11-17-28(18-12-25)38(27-15-9-24(3)10-16-27)29-19-13-26(35-4)14-20-29;1-4-34-29(32)22-31(23-30(33)35-5-2)24(3)16-17-25-18-20-28(21-19-25)36(26-12-8-6-9-13-26)27-14-10-7-11-15-27;1-2-32-27(30)21-29(26-18-20-33-28(26)31)19-17-22-13-15-25(16-14-22)34(23-9-5-3-6-10-23)24-11-7-4-8-12-24;1-21-5-13-25(14-6-21)30(26-15-7-22(2)8-16-26)27-17-11-24(12-18-27)10-9-23(3)29(4)20-19-28;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;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;4-2(5)1-13(9,10)8-14(11,12)3(2,6)7/h9-20H,5-8,21-23H2,1-4H3;6-15,18-21,24H,4-5,16-17,22-23H2,1-3H3;3-16,26H,2,17-21H2,1H3;5-8,11-18,23H,9-10,20H2,1-4H3;6-8H,1-5H2,(H,17,18,19);5-7H,1-4H2,(H,14,15,16);(H,14,15,16);1H2/q4*+1;;;;-1/p-3.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide has a molecular weight of 3089.45 g/mol, XLogP of 26.90, 54 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]butyl]phenyl]-diphenylsulfanium;[4-[3-[bis(2-ethoxy-2-oxoethyl)amino]propyl]phenyl]-(4-methoxyphenyl)-(4-methylphenyl)sulfanium;[4-[3-[cyanomethyl(methyl)amino]butyl]phenyl]-bis(4-methylphenyl)sulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;[4-[2-[(2-ethoxy-2-oxoethyl)-(2-oxooxolan-3-yl)amino]ethyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4,4,5,5-tetrafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is sourced from PubChem (CID 158281838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).