3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanylsulfonyloxy)ethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;2-[(2,5-dioxopyrrolidin-1-yl)-dihydroxy-oxo-λ6-sulfanyl]ethyl bicyclo[2.2.1]heptane-2-sulfonate;2-methylsulfonyloxyethanesulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium)

C158H200F12N4O39S15 — CID 157263413

About 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanylsulfonyloxy)ethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;2-[(2,5-dioxopyrrolidin-1-yl)-dihydroxy-oxo-λ6-sulfanyl]ethyl bicyclo[2.2.1]heptane-2-sulfonate;2-methylsulfonyloxyethanesulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium)

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanylsulfonyloxy)ethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;2-[(2,5-dioxopyrrolidin-1-yl)-dihydroxy-oxo-λ6-sulfanyl]ethyl bicyclo[2.2.1]heptane-2-sulfonate;2-methylsulfonyloxyethanesulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium) (PubChem CID 157263413) has the molecular formula C158H200F12N4O39S15 and a molecular weight of 3488.31 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanylsulfonyloxy)ethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;2-[(2,5-dioxopyrrolidin-1-yl)-dihydroxy-oxo-λ6-sulfanyl]ethyl bicyclo[2.2.1]heptane-2-sulfonate;2-methylsulfonyloxyethanesulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanylsulfonyloxy)ethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;2-[(2,5-dioxopyrrolidin-1-yl)-dihydroxy-oxo-λ6-sulfanyl]ethyl bicyclo[2.2.1]heptane-2-sulfonate;2-methylsulfonyloxyethanesulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium)
• PubChem CID: 157263413
• Molecular Formula: C158H200F12N4O39S15
• Molecular Weight: 3488.31 g/mol
• Exact Mass: 3484.94
• IUPAC Name: 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanylsulfonyloxy)ethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;2-[(2,5-dioxopyrrolidin-1-yl)-dihydroxy-oxo-λ6-sulfanyl]ethyl bicyclo[2.2.1]heptane-2-sulfonate;2-methylsulfonyloxyethanesulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium)
• SMILES: CC(=O)N1CC[S+](C(C(=O)c2ccc(C)c3ccccc23)C(C)(C)C)CC1.CC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(S(=O)(=O)C(F)(F)F)CC1.CS(=O)(=O)OCCS(=O)(=O)[O-].O=C(OC(C(F)(F)F)C(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=C1CCC(=O)N1S(=O)(O)(O)CCOS(=O)(=O)C1CC2CCC1C2.O=S(=O)([O-])C(F)(F)N1CCC2CCCCC2C1.O=S(=O)([O-])CCOS(=O)(=O)C1CC2CCC1C2.Oc1ccc([S+]2CCCC2)c2ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C23H33F3NO3S2.C23H30NO2S.2C18H15S.C14H17F5O5S.C14H14OS.C13H18F2O5S.C13H21NO8S2.C10H17F2NO3S.C9H16O6S2.C3H8O6S2/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;1-16-10-11-20(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;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;15-12-3-4-13(16)14(12)24(19,20,21)6-5-22-23(17,18)11-8-9-1-2-10(11)7-9;11-10(12,17(14,15)16)13-6-5-8-3-1-2-4-9(8)7-13;10-16(11,12)4-3-15-17(13,14)9-6-7-1-2-8(9)5-7;1-10(4,5)9-2-3-11(6,7)8/h9-12,17,21H,4-8,13-16H2,1-3H3;6-11,22H,12-15H2,1-5H3;2*1-15H;7-10H,1-6H2,(H,21,22,23);1-2,5-8H,3-4,9-10H2;8-10H,1-7H2,(H,17,18,19);9-11H,1-8H2,(H2,19,20,21);8-9H,1-7H2,(H,14,15,16);7-9H,1-6H2,(H,10,11,12);2-3H2,1H3,(H,6,7,8)/q4*+1;;;;;;;/p-4
• InChIKey: AXSLOJGXYSXELK-UHFFFAOYSA-J
• XLogP: 27.44
• TPSA: 678.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 38
• Rotatable Bonds: 40
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3488.31
LogP ≤ 5	27.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	38

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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanylsulfonyloxy)ethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;2-[(2,5-dioxopyrrolidin-1-yl)-dihydroxy-oxo-λ6-sulfanyl]ethyl bicyclo[2.2.1]heptane-2-sulfonate;2-methylsulfonyloxyethanesulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium)?

The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanylsulfonyloxy)ethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;2-[(2,5-dioxopyrrolidin-1-yl)-dihydroxy-oxo-λ6-sulfanyl]ethyl bicyclo[2.2.1]heptane-2-sulfonate;2-methylsulfonyloxyethanesulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium) (CID 157263413) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanylsulfonyloxy)ethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;2-[(2,5-dioxopyrrolidin-1-yl)-dihydroxy-oxo-λ6-sulfanyl]ethyl bicyclo[2.2.1]heptane-2-sulfonate;2-methylsulfonyloxyethanesulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium).

What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanylsulfonyloxy)ethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;2-[(2,5-dioxopyrrolidin-1-yl)-dihydroxy-oxo-λ6-sulfanyl]ethyl bicyclo[2.2.1]heptane-2-sulfonate;2-methylsulfonyloxyethanesulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium)?

The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanylsulfonyloxy)ethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;2-[(2,5-dioxopyrrolidin-1-yl)-dihydroxy-oxo-λ6-sulfanyl]ethyl bicyclo[2.2.1]heptane-2-sulfonate;2-methylsulfonyloxyethanesulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium) is CC(=O)N1CC[S+](C(C(=O)c2ccc(C)c3ccccc23)C(C)(C)C)CC1.CC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(S(=O)(=O)C(F)(F)F)CC1.CS(=O)(=O)OCCS(=O)(=O)[O-].O=C(OC(C(F)(F)F)C(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=C1CCC(=O)N1S(=O)(O)(O)CCOS(=O)(=O)C1CC2CCC1C2.O=S(=O)([O-])C(F)(F)N1CCC2CCCCC2C1.O=S(=O)([O-])CCOS(=O)(=O)C1CC2CCC1C2.Oc1ccc([S+]2CCCC2)c2ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.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;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanylsulfonyloxy)ethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;2-[(2,5-dioxopyrrolidin-1-yl)-dihydroxy-oxo-λ6-sulfanyl]ethyl bicyclo[2.2.1]heptane-2-sulfonate;2-methylsulfonyloxyethanesulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium)?

The InChIKey is AXSLOJGXYSXELK-UHFFFAOYSA-J. The full InChI is InChI=1S/C23H33F3NO3S2.C23H30NO2S.2C18H15S.C14H17F5O5S.C14H14OS.C13H18F2O5S.C13H21NO8S2.C10H17F2NO3S.C9H16O6S2.C3H8O6S2/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;1-16-10-11-20(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;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;15-12-3-4-13(16)14(12)24(19,20,21)6-5-22-23(17,18)11-8-9-1-2-10(11)7-9;11-10(12,17(14,15)16)13-6-5-8-3-1-2-4-9(8)7-13;10-16(11,12)4-3-15-17(13,14)9-6-7-1-2-8(9)5-7;1-10(4,5)9-2-3-11(6,7)8/h9-12,17,21H,4-8,13-16H2,1-3H3;6-11,22H,12-15H2,1-5H3;2*1-15H;7-10H,1-6H2,(H,21,22,23);1-2,5-8H,3-4,9-10H2;8-10H,1-7H2,(H,17,18,19);9-11H,1-8H2,(H2,19,20,21);8-9H,1-7H2,(H,14,15,16);7-9H,1-6H2,(H,10,11,12);2-3H2,1H3,(H,6,7,8)/q4*+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-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanylsulfonyloxy)ethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;2-[(2,5-dioxopyrrolidin-1-yl)-dihydroxy-oxo-λ6-sulfanyl]ethyl bicyclo[2.2.1]heptane-2-sulfonate;2-methylsulfonyloxyethanesulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium)?

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(difluoro)methanesulfonate;2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanylsulfonyloxy)ethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;2-[(2,5-dioxopyrrolidin-1-yl)-dihydroxy-oxo-λ6-sulfanyl]ethyl bicyclo[2.2.1]heptane-2-sulfonate;2-methylsulfonyloxyethanesulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium) has a molecular weight of 3488.31 g/mol, XLogP of 27.44, 40 rotatable bonds, 3 hydrogen bond donors, and 38 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-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(2-bicyclo[2.2.1]heptanylsulfonyloxy)ethanesulfonate;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one;2-[(2,5-dioxopyrrolidin-1-yl)-dihydroxy-oxo-λ6-sulfanyl]ethyl bicyclo[2.2.1]heptane-2-sulfonate;2-methylsulfonyloxyethanesulfonate;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(triphenylsulfanium) is sourced from PubChem (CID 157263413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).