3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;5-phenyldibenzothiophen-5-ium

C128H160F20N4O26S12 — CID 161332232

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;5-phenyldibenzothiophen-5-ium

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;5-phenyldibenzothiophen-5-ium (PubChem CID 161332232) has the molecular formula C128H160F20N4O26S12 and a molecular weight of 2935.45 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

• Compound Name: 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;5-phenyldibenzothiophen-5-ium
• PubChem CID: 161332232
• Molecular Formula: C128H160F20N4O26S12
• Molecular Weight: 2935.45 g/mol
• Exact Mass: 2932.76
• IUPAC Name: 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;5-phenyldibenzothiophen-5-ium
• SMILES: CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=C(OCCOC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.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)N1CCCCC1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
• InChI: InChI=1S/2C21H27OS.C20H29OS.C18H13S.C15H20F2O7S.C13H19F6N2O6S3.C12H17F6NO5S2.C8H11F6NO5S2/c2*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;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14;1-28(22,23)20-29(24,25)12(16,17)11(14,15)13(18,19)30(26,27)21-7-6-9-4-2-3-5-10(9)8-21;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;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15/h2*4-5,10-13,17H,1-3,6-9,14-16H2;10-13,16H,3-9,14-15H2,1-2H3;1-13H;9-11H,1-8H2,(H,20,21,22);9-10H,2-8H2,1H3;8-9H,1-7H2,(H,22,23,24);1-5H2,(H,18,19,20)/q4*+1;;-1;;/p-3
• InChIKey: VLONDWMGJLTZEC-UHFFFAOYSA-K
• XLogP: 29.08
• TPSA: 454.25 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 36
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2935.45
LogP ≤ 5	29.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;5-phenyldibenzothiophen-5-ium?

The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;5-phenyldibenzothiophen-5-ium (CID 161332232) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;5-phenyldibenzothiophen-5-ium.

What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;5-phenyldibenzothiophen-5-ium?

The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;5-phenyldibenzothiophen-5-ium is CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=C(OCCOC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.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)N1CCCCC1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.

What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;5-phenyldibenzothiophen-5-ium?

The InChIKey is VLONDWMGJLTZEC-UHFFFAOYSA-K. The full InChI is InChI=1S/2C21H27OS.C20H29OS.C18H13S.C15H20F2O7S.C13H19F6N2O6S3.C12H17F6NO5S2.C8H11F6NO5S2/c2*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;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14;1-28(22,23)20-29(24,25)12(16,17)11(14,15)13(18,19)30(26,27)21-7-6-9-4-2-3-5-10(9)8-21;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;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15/h2*4-5,10-13,17H,1-3,6-9,14-16H2;10-13,16H,3-9,14-15H2,1-2H3;1-13H;9-11H,1-8H2,(H,20,21,22);9-10H,2-8H2,1H3;8-9H,1-7H2,(H,22,23,24);1-5H2,(H,18,19,20)/q4*+1;;-1;;/p-3.

What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;5-phenyldibenzothiophen-5-ium?

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;5-phenyldibenzothiophen-5-ium has a molecular weight of 2935.45 g/mol, XLogP of 29.08, 36 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 161332232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).