[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;1-(2-bicyclo[2.2.1]heptanyl)-1,1,3,3,3-pentafluoro-2-methylpropane-2-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-tert-butylphenyl)-diphenylsulfanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;cyclohexyl-methyl-phenylsulfanium;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;dimethyl(phenyl)sulfanium

C141H180F16N2O22S11 — CID 158536200

About [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;1-(2-bicyclo[2.2.1]heptanyl)-1,1,3,3,3-pentafluoro-2-methylpropane-2-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-tert-butylphenyl)-diphenylsulfanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;cyclohexyl-methyl-phenylsulfanium;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;dimethyl(phenyl)sulfanium

[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;1-(2-bicyclo[2.2.1]heptanyl)-1,1,3,3,3-pentafluoro-2-methylpropane-2-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-tert-butylphenyl)-diphenylsulfanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;cyclohexyl-methyl-phenylsulfanium;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;dimethyl(phenyl)sulfanium (PubChem CID 158536200) has the molecular formula C141H180F16N2O22S11 and a molecular weight of 2911.69 g/mol. Its IUPAC name is [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;1-(2-bicyclo[2.2.1]heptanyl)-1,1,3,3,3-pentafluoro-2-methylpropane-2-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-tert-butylphenyl)-diphenylsulfanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;cyclohexyl-methyl-phenylsulfanium;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;dimethyl(phenyl)sulfanium.

Molecular Properties

• Compound Name: [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;1-(2-bicyclo[2.2.1]heptanyl)-1,1,3,3,3-pentafluoro-2-methylpropane-2-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-tert-butylphenyl)-diphenylsulfanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;cyclohexyl-methyl-phenylsulfanium;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;dimethyl(phenyl)sulfanium
• PubChem CID: 158536200
• Molecular Formula: C141H180F16N2O22S11
• Molecular Weight: 2911.69 g/mol
• Exact Mass: 2908.97
• IUPAC Name: [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;1-(2-bicyclo[2.2.1]heptanyl)-1,1,3,3,3-pentafluoro-2-methylpropane-2-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-tert-butylphenyl)-diphenylsulfanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;cyclohexyl-methyl-phenylsulfanium;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;dimethyl(phenyl)sulfanium
• SMILES: CC(C(F)(F)F)(C(F)(F)C1CC2CCC1C2)S(=O)(=O)[O-].CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(=O)N1CCC2CCCCC2C1.C[S+](C)c1ccccc1.C[S+](c1ccccc1)C1CCCCC1.O=C(C1CC2CC1C1C3CCC(C3)C21)C(F)(F)S(=O)(=O)[O-].O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C1CC2CCC1C2.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
• InChI: InChI=1S/C22H23S.C21H27OS.C18H23OS.C14H17F5O5S.C14H18F2O4S.C13H19S.C12H19F2N2O5S2.C11H15F5O3S.C8H12F2O3S.C8H11S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;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;15-14(16,21(18,19)20)13(17)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-22(18,19)15-23(20,21)12(13,14)11(17)16-7-6-9-4-2-3-5-10(9)8-16;1-9(11(14,15)16,20(17,18)19)10(12,13)8-5-6-2-3-7(8)4-6;9-8(10,14(11,12)13)7-4-5-1-2-6(7)3-5;1-9(2)8-6-4-3-5-7-8/h4-17H,1-3H3;4-5,10-13,17H,1-3,6-9,14-16H2;4-5,8-11H,2-3,6-7,12-14H2,1H3;7-10H,1-6H2,(H,21,22,23);6-12H,1-5H2,(H,18,19,20);2,4-5,8-9,13H,3,6-7,10-11H2,1H3;9-10H,2-8H2,1H3;6-8H,2-5H2,1H3,(H,17,18,19);5-7H,1-4H2,(H,11,12,13);3-7H,1-2H3/q3*+1;;;+1;-1;;;+1/p-4
• InChIKey: HNYXQVSJLXBBNS-UHFFFAOYSA-J
• XLogP: 32.58
• TPSA: 393.32 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2911.69
LogP ≤ 5	32.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;1-(2-bicyclo[2.2.1]heptanyl)-1,1,3,3,3-pentafluoro-2-methylpropane-2-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-tert-butylphenyl)-diphenylsulfanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;cyclohexyl-methyl-phenylsulfanium;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;dimethyl(phenyl)sulfanium?

The IUPAC name of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;1-(2-bicyclo[2.2.1]heptanyl)-1,1,3,3,3-pentafluoro-2-methylpropane-2-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-tert-butylphenyl)-diphenylsulfanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;cyclohexyl-methyl-phenylsulfanium;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;dimethyl(phenyl)sulfanium (CID 158536200) is [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;1-(2-bicyclo[2.2.1]heptanyl)-1,1,3,3,3-pentafluoro-2-methylpropane-2-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-tert-butylphenyl)-diphenylsulfanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;cyclohexyl-methyl-phenylsulfanium;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;dimethyl(phenyl)sulfanium.

What is the SMILES notation for [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;1-(2-bicyclo[2.2.1]heptanyl)-1,1,3,3,3-pentafluoro-2-methylpropane-2-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-tert-butylphenyl)-diphenylsulfanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;cyclohexyl-methyl-phenylsulfanium;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;dimethyl(phenyl)sulfanium?

The canonical SMILES for [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;1-(2-bicyclo[2.2.1]heptanyl)-1,1,3,3,3-pentafluoro-2-methylpropane-2-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-tert-butylphenyl)-diphenylsulfanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;cyclohexyl-methyl-phenylsulfanium;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;dimethyl(phenyl)sulfanium is CC(C(F)(F)F)(C(F)(F)C1CC2CCC1C2)S(=O)(=O)[O-].CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(=O)N1CCC2CCCCC2C1.C[S+](C)c1ccccc1.C[S+](c1ccccc1)C1CCCCC1.O=C(C1CC2CC1C1C3CCC(C3)C21)C(F)(F)S(=O)(=O)[O-].O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C1CC2CCC1C2.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.

What is the InChIKey of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;1-(2-bicyclo[2.2.1]heptanyl)-1,1,3,3,3-pentafluoro-2-methylpropane-2-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-tert-butylphenyl)-diphenylsulfanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;cyclohexyl-methyl-phenylsulfanium;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;dimethyl(phenyl)sulfanium?

The InChIKey is HNYXQVSJLXBBNS-UHFFFAOYSA-J. The full InChI is InChI=1S/C22H23S.C21H27OS.C18H23OS.C14H17F5O5S.C14H18F2O4S.C13H19S.C12H19F2N2O5S2.C11H15F5O3S.C8H12F2O3S.C8H11S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;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;15-14(16,21(18,19)20)13(17)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-22(18,19)15-23(20,21)12(13,14)11(17)16-7-6-9-4-2-3-5-10(9)8-16;1-9(11(14,15)16,20(17,18)19)10(12,13)8-5-6-2-3-7(8)4-6;9-8(10,14(11,12)13)7-4-5-1-2-6(7)3-5;1-9(2)8-6-4-3-5-7-8/h4-17H,1-3H3;4-5,10-13,17H,1-3,6-9,14-16H2;4-5,8-11H,2-3,6-7,12-14H2,1H3;7-10H,1-6H2,(H,21,22,23);6-12H,1-5H2,(H,18,19,20);2,4-5,8-9,13H,3,6-7,10-11H2,1H3;9-10H,2-8H2,1H3;6-8H,2-5H2,1H3,(H,17,18,19);5-7H,1-4H2,(H,11,12,13);3-7H,1-2H3/q3*+1;;;+1;-1;;;+1/p-4.

What are the key properties of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;1-(2-bicyclo[2.2.1]heptanyl)-1,1,3,3,3-pentafluoro-2-methylpropane-2-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-tert-butylphenyl)-diphenylsulfanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;cyclohexyl-methyl-phenylsulfanium;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;dimethyl(phenyl)sulfanium?

[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;1-(2-bicyclo[2.2.1]heptanyl)-1,1,3,3,3-pentafluoro-2-methylpropane-2-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-tert-butylphenyl)-diphenylsulfanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;cyclohexyl-methyl-phenylsulfanium;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;dimethyl(phenyl)sulfanium has a molecular weight of 2911.69 g/mol, XLogP of 32.58, 31 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;1-(2-bicyclo[2.2.1]heptanyl)-1,1,3,3,3-pentafluoro-2-methylpropane-2-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(4-tert-butylphenyl)-diphenylsulfanium;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;cyclohexyl-methyl-phenylsulfanium;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;dimethyl(phenyl)sulfanium is sourced from PubChem (CID 158536200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).