3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium

C213H277F28N6O49S18+ — CID 160839190

IUPAC3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium
SMILESCC(=O)N1CC[S+](C(C(=O)c2ccc(C)c3ccccc23)C(C)(C)C)CC1.CC(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCC(=O)CC1.CC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(S(=O)(=O)C(F)(F)F)CC1.CCC(C(=O)c1ccc(C)cc1)[S+]1CCOCC1.C[C@]12CCC(=O)C[C@H]1CC(=O)C1[C@H]2CC(=O)[C@]2(C)[C@@H](CCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])CC[C@H]12.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc2c(c1)CCC([S+]1CCOCC1)C2=O.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-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)S(=O)(=O)N1CCOCC1.O=S1(=O)NS(=O)(=O)C(F)(F)C(F)(F)C1(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H33F5O8S.C23H33F3NO3S2.C23H30NO2S.C20H27O2S.C18H15S.C17H25O2S.C15H19O2S.C15H21O2S.2C13H18F2O5S.C12H17F6NO5S2.C10H17F2NO3S.C5H9F2NO6S2.C3HF6NO4S2/c1-23-9-8-15(32)10-14(23)11-18(33)21-16-7-6-13(24(16,2)19(34)12-17(21)23)4-3-5-20(35)39-22(25(27,28)29)26(30,31)40(36,37)38;1-22(2,3)21(31-15-13-27(14-16-31)32(29,30)23(24,25)26)20(28)19-11-9-18(10-12-19)17-7-5-4-6-8-17;1-16-10-11-20(19-9-7-6-8-18(16)19)21(26)22(23(3,4)5)27-14-12-24(13-15-27)17(2)25;1-15(23-13-11-19(21)12-14-23)20(22)18-9-7-17(8-10-18)16-5-3-2-4-6-16;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;1-11-2-4-13-12(10-11)3-5-14(15(13)16)18-8-6-17-7-9-18;1-3-14(18-10-8-17-9-11-18)15(16)13-6-4-12(2)5-7-13;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;13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-6-5-8-3-1-2-4-9(8)7-19;11-10(12,17(14,15)16)13-6-5-8-3-1-2-4-9(8)7-13;6-5(7,16(11,12)13)15(9,10)8-1-3-14-4-2-8;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h13-14,16-17,21-22H,3-12H2,1-2H3,(H,36,37,38);9-12,17,21H,4-8,13-16H2,1-3H3;6-11,22H,12-15H2,1-5H3;7-10,15-16H,2-6,11-14H2,1H3;1-15H;5-8,16H,9-12H2,1-4H3;2,4,10,14H,3,5-9H2,1H3;4-7,14H,3,8-11H2,1-2H3;2*8-10H,1-7H2,(H,17,18,19);8-9H,1-7H2,(H,22,23,24);8-9H,1-7H2,(H,14,15,16);1-4H2,(H,11,12,13);10H/q;7*+1;;;;;;/p-6/t13-,14-,16+,17+,21?,22?,23-,24+;;;;;;;;;;;;;/m0............./s1
InChIKeySHUMYEVCHJYJPM-QLVKPXGFSA-H
MW4814.70 g/mol
LogP37.12
Rot. Bonds48

About 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium (PubChem CID 160839190) has the molecular formula C213H277F28N6O49S18+ and a molecular weight of 4814.70 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium
PubChem CID160839190
Molecular FormulaC213H277F28N6O49S18+
Molecular Weight4814.70 g/mol
Exact Mass4810.39
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium
SMILESCC(=O)N1CC[S+](C(C(=O)c2ccc(C)c3ccccc23)C(C)(C)C)CC1.CC(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCC(=O)CC1.CC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(S(=O)(=O)C(F)(F)F)CC1.CCC(C(=O)c1ccc(C)cc1)[S+]1CCOCC1.C[C@]12CCC(=O)C[C@H]1CC(=O)C1[C@H]2CC(=O)[C@]2(C)[C@@H](CCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])CC[C@H]12.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc2c(c1)CCC([S+]1CCOCC1)C2=O.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-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)S(=O)(=O)N1CCOCC1.O=S1(=O)NS(=O)(=O)C(F)(F)C(F)(F)C1(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H33F5O8S.C23H33F3NO3S2.C23H30NO2S.C20H27O2S.C18H15S.C17H25O2S.C15H19O2S.C15H21O2S.2C13H18F2O5S.C12H17F6NO5S2.C10H17F2NO3S.C5H9F2NO6S2.C3HF6NO4S2/c1-23-9-8-15(32)10-14(23)11-18(33)21-16-7-6-13(24(16,2)19(34)12-17(21)23)4-3-5-20(35)39-22(25(27,28)29)26(30,31)40(36,37)38;1-22(2,3)21(31-15-13-27(14-16-31)32(29,30)23(24,25)26)20(28)19-11-9-18(10-12-19)17-7-5-4-6-8-17;1-16-10-11-20(19-9-7-6-8-18(16)19)21(26)22(23(3,4)5)27-14-12-24(13-15-27)17(2)25;1-15(23-13-11-19(21)12-14-23)20(22)18-9-7-17(8-10-18)16-5-3-2-4-6-16;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;1-11-2-4-13-12(10-11)3-5-14(15(13)16)18-8-6-17-7-9-18;1-3-14(18-10-8-17-9-11-18)15(16)13-6-4-12(2)5-7-13;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;13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-6-5-8-3-1-2-4-9(8)7-19;11-10(12,17(14,15)16)13-6-5-8-3-1-2-4-9(8)7-13;6-5(7,16(11,12)13)15(9,10)8-1-3-14-4-2-8;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h13-14,16-17,21-22H,3-12H2,1-2H3,(H,36,37,38);9-12,17,21H,4-8,13-16H2,1-3H3;6-11,22H,12-15H2,1-5H3;7-10,15-16H,2-6,11-14H2,1H3;1-15H;5-8,16H,9-12H2,1-4H3;2,4,10,14H,3,5-9H2,1H3;4-7,14H,3,8-11H2,1-2H3;2*8-10H,1-7H2,(H,17,18,19);8-9H,1-7H2,(H,22,23,24);8-9H,1-7H2,(H,14,15,16);1-4H2,(H,11,12,13);10H/q;7*+1;;;;;;/p-6/t13-,14-,16+,17+,21?,22?,23-,24+;;;;;;;;;;;;;/m0............./s1
InChIKeySHUMYEVCHJYJPM-QLVKPXGFSA-H
XLogP37.12
TPSA845.72 Ų
H-Bond Donors1
H-Bond Acceptors50
Rotatable Bonds48
Heavy Atoms314
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004814.70
LogP ≤ 537.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1050

Analyze 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium with MolForge

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What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium (CID 160839190) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium is CC(=O)N1CC[S+](C(C(=O)c2ccc(C)c3ccccc23)C(C)(C)C)CC1.CC(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCC(=O)CC1.CC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(S(=O)(=O)C(F)(F)F)CC1.CCC(C(=O)c1ccc(C)cc1)[S+]1CCOCC1.C[C@]12CCC(=O)C[C@H]1CC(=O)C1[C@H]2CC(=O)[C@]2(C)[C@@H](CCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])CC[C@H]12.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.Cc1ccc2c(c1)CCC([S+]1CCOCC1)C2=O.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-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)S(=O)(=O)N1CCOCC1.O=S1(=O)NS(=O)(=O)C(F)(F)C(F)(F)C1(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium?
The InChIKey is SHUMYEVCHJYJPM-QLVKPXGFSA-H. The full InChI is InChI=1S/C26H33F5O8S.C23H33F3NO3S2.C23H30NO2S.C20H27O2S.C18H15S.C17H25O2S.C15H19O2S.C15H21O2S.2C13H18F2O5S.C12H17F6NO5S2.C10H17F2NO3S.C5H9F2NO6S2.C3HF6NO4S2/c1-23-9-8-15(32)10-14(23)11-18(33)21-16-7-6-13(24(16,2)19(34)12-17(21)23)4-3-5-20(35)39-22(25(27,28)29)26(30,31)40(36,37)38;1-22(2,3)21(31-15-13-27(14-16-31)32(29,30)23(24,25)26)20(28)19-11-9-18(10-12-19)17-7-5-4-6-8-17;1-16-10-11-20(19-9-7-6-8-18(16)19)21(26)22(23(3,4)5)27-14-12-24(13-15-27)17(2)25;1-15(23-13-11-19(21)12-14-23)20(22)18-9-7-17(8-10-18)16-5-3-2-4-6-16;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;1-11-2-4-13-12(10-11)3-5-14(15(13)16)18-8-6-17-7-9-18;1-3-14(18-10-8-17-9-11-18)15(16)13-6-4-12(2)5-7-13;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;13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-6-5-8-3-1-2-4-9(8)7-19;11-10(12,17(14,15)16)13-6-5-8-3-1-2-4-9(8)7-13;6-5(7,16(11,12)13)15(9,10)8-1-3-14-4-2-8;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h13-14,16-17,21-22H,3-12H2,1-2H3,(H,36,37,38);9-12,17,21H,4-8,13-16H2,1-3H3;6-11,22H,12-15H2,1-5H3;7-10,15-16H,2-6,11-14H2,1H3;1-15H;5-8,16H,9-12H2,1-4H3;2,4,10,14H,3,5-9H2,1H3;4-7,14H,3,8-11H2,1-2H3;2*8-10H,1-7H2,(H,17,18,19);8-9H,1-7H2,(H,22,23,24);8-9H,1-7H2,(H,14,15,16);1-4H2,(H,11,12,13);10H/q;7*+1;;;;;;/p-6/t13-,14-,16+,17+,21?,22?,23-,24+;;;;;;;;;;;;;/m0............./s1.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium?
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium has a molecular weight of 4814.70 g/mol, XLogP of 37.12, 48 rotatable bonds, 1 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;1-[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]thian-1-ium-4-one;difluoro(morpholin-4-ylsulfonyl)methanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-[4-[(5S,9R,10S,13R,14R,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;6-methyl-2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium is sourced from PubChem (CID 160839190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).