About 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;bis(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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-butylsulfonylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylphenyl)butan-1-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1,3-dithiane 1,1,3,3-tetraoxide;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;bis(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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-butylsulfonylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylphenyl)butan-1-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1,3-dithiane 1,1,3,3-tetraoxide;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one (PubChem CID 158947453) has the molecular formula C153H218F22N7O35S16+
and a molecular weight of 3646.47 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;bis(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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-butylsulfonylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylphenyl)butan-1-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1,3-dithiane 1,1,3,3-tetraoxide;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one.
Frequently Asked Questions
What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;bis(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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-butylsulfonylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylphenyl)butan-1-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1,3-dithiane 1,1,3,3-tetraoxide;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;bis(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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-butylsulfonylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylphenyl)butan-1-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1,3-dithiane 1,1,3,3-tetraoxide;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one (CID 158947453) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;bis(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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-butylsulfonylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylphenyl)butan-1-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1,3-dithiane 1,1,3,3-tetraoxide;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;bis(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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-butylsulfonylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylphenyl)butan-1-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1,3-dithiane 1,1,3,3-tetraoxide;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;bis(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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-butylsulfonylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylphenyl)butan-1-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1,3-dithiane 1,1,3,3-tetraoxide;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one is CC(=O)N1CC[S+](C(C(=O)c2ccc(C)c3ccccc23)C(C)(C)C)CC1.CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCOCC1.CC(C)(C(=O)c1ccccc1)[S+]1CCN(S(C)(=O)=O)CC1.CC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(S(C)(=O)=O)CC1.CCCCS(=O)(=O)N1CC[S+](C(C(=O)c2ccc(C)cc2)C(C)(C)C)CC1.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)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)N1CCC2CCCCC2C1.O=S1(=O)CS(=O)(=O)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;bis(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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-butylsulfonylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylphenyl)butan-1-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1,3-dithiane 1,1,3,3-tetraoxide;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one?
The InChIKey is JKZQEILXGGECDS-UHFFFAOYSA-J. The full InChI is InChI=1S/C23H36NO3S2.C23H30NO2S.C21H34NO3S2.C20H29O2S.C15H22NO3S2.C13H18F2O5S.2C12H17F6NO5S2.C10H17F2NO3S.C4H2F6O4S2/c1-23(2,3)22(28-16-14-24(15-17-28)29(4,26)27)21(25)20-12-10-19(11-13-20)18-8-6-5-7-9-18;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;1-6-7-16-27(24,25)22-12-14-26(15-13-22)20(21(3,4)5)19(23)18-10-8-17(2)9-11-18;1-20(2,23-14-12-22-13-15-23)19(21)18-10-8-17(9-11-18)16-6-4-3-5-7-16;1-15(2,14(17)13-7-5-4-6-8-13)20-11-9-16(10-12-20)21(3,18)19;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;2*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;5-2(6)3(7,8)15(11,12)1-16(13,14)4(2,9)10/h10-13,18,22H,5-9,14-17H2,1-4H3;6-11,22H,12-15H2,1-5H3;8-11,20H,6-7,12-16H2,1-5H3;8-11,16H,3-7,12-15H2,1-2H3;4-8H,9-12H2,1-3H3;8-10H,1-7H2,(H,17,18,19);2*8-9H,1-7H2,(H,22,23,24);8-9H,1-7H2,(H,14,15,16);1H2/q5*+1;;;;;/p-4.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;bis(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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-butylsulfonylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylphenyl)butan-1-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1,3-dithiane 1,1,3,3-tetraoxide;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one?
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;bis(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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-butylsulfonylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylphenyl)butan-1-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1,3-dithiane 1,1,3,3-tetraoxide;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one has a molecular weight of 3646.47 g/mol, XLogP of 26.47, 39 rotatable bonds, 0 hydrogen bond donors, and 36 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;bis(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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(4-butylsulfonylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylphenyl)butan-1-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)butan-1-one;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one;4,4,5,5,6,6-hexafluoro-1,3-dithiane 1,1,3,3-tetraoxide;2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one is sourced from PubChem (CID 158947453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).