3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;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;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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

C134H183F17N4O34S13 — CID 159748283

About 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;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;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;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;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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 (PubChem CID 159748283) has the molecular formula C134H183F17N4O34S13 and a molecular weight of 3133.77 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;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;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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.

Molecular Properties

• Compound Name: 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;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;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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
• PubChem CID: 159748283
• Molecular Formula: C134H183F17N4O34S13
• Molecular Weight: 3133.77 g/mol
• Exact Mass: 3130.88
• IUPAC Name: 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;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;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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
• SMILES: 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.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)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)S(=O)(=O)N1CCOCC1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C23H33F3NO3S2.C20H27O2S.C17H25O2S.C15H19O2S.C15H21O2S.2C13H18F2O5S.C10H17F2NO3S.C5H9F2NO6S2.C3F6NO4S2/c1-22(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;1-15(23-13-11-19(21)12-14-23)20(22)18-9-7-17(8-10-18)16-5-3-2-4-6-16;1-13-5-7-14(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;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/h9-12,17,21H,4-8,13-16H2,1-3H3;7-10,15-16H,2-6,11-14H2,1H3;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,14,15,16);1-4H2,(H,11,12,13);/q5*+1;;;;;-1/p-4
• InChIKey: NDIDGBZITSHKSM-UHFFFAOYSA-J
• XLogP: 22.35
• TPSA: 581.12 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 30
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3133.77
LogP ≤ 5	22.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;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;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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?

The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;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;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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 (CID 159748283) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;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;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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.

What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;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;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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?

The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;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;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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 is 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.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)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)S(=O)(=O)N1CCOCC1.O=S1(=O)[N-]S(=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;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;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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?

The InChIKey is NDIDGBZITSHKSM-UHFFFAOYSA-J. The full InChI is InChI=1S/C23H33F3NO3S2.C20H27O2S.C17H25O2S.C15H19O2S.C15H21O2S.2C13H18F2O5S.C10H17F2NO3S.C5H9F2NO6S2.C3F6NO4S2/c1-22(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;1-15(23-13-11-19(21)12-14-23)20(22)18-9-7-17(8-10-18)16-5-3-2-4-6-16;1-13-5-7-14(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;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/h9-12,17,21H,4-8,13-16H2,1-3H3;7-10,15-16H,2-6,11-14H2,1H3;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,14,15,16);1-4H2,(H,11,12,13);/q5*+1;;;;;-1/p-4.

What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;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;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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?

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;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;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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 has a molecular weight of 3133.77 g/mol, XLogP of 22.35, 30 rotatable bonds, 0 hydrogen bond donors, and 35 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;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;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 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 is sourced from PubChem (CID 159748283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).