3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonic acid;3-(1-adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;benzenesulfonate;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(2,4,6-tricyclohexylphenyl) 1,1-difluoroethanesulfonate;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate

C111H142F30N3O28S10- — CID 158553373

About 3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonic acid;3-(1-adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;benzenesulfonate;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(2,4,6-tricyclohexylphenyl) 1,1-difluoroethanesulfonate;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate

3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonic acid;3-(1-adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;benzenesulfonate;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(2,4,6-tricyclohexylphenyl) 1,1-difluoroethanesulfonate;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate (PubChem CID 158553373) has the molecular formula C111H142F30N3O28S10- and a molecular weight of 2856.96 g/mol. Its IUPAC name is 3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonic acid;3-(1-adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;benzenesulfonate;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(2,4,6-tricyclohexylphenyl) 1,1-difluoroethanesulfonate;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: 3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonic acid;3-(1-adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;benzenesulfonate;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(2,4,6-tricyclohexylphenyl) 1,1-difluoroethanesulfonate;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
• PubChem CID: 158553373
• Molecular Formula: C111H142F30N3O28S10-
• Molecular Weight: 2856.96 g/mol
• Exact Mass: 2854.65
• IUPAC Name: 3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonic acid;3-(1-adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;benzenesulfonate;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(2,4,6-tricyclohexylphenyl) 1,1-difluoroethanesulfonate;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
• SMILES: CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.CC(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=C(OCC(F)(C(F)(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)NC12CC3CC(CC(C3)C1)C2.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)n1ccc2ccccc21.O=S(=O)([O-])c1ccccc1
• InChI: InChI=1S/C28H38F6O3S.C26H38F2O3S.C14H18F4O5S.C13H17F6NO5S2.C13H19F6NO4S2.C11H7F6NO5S2.C6H6O3S/c1-26(29,30)27(31,32)28(33,34)38(35,36)37-25-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(25)21-15-9-4-10-16-21;1-26(27,28)32(29,30)31-25-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(25)21-15-9-4-10-16-21;15-13(14(16,17)18,24(20,21)22)7-23-11(19)12-4-8-1-9(5-12)3-10(2-8)6-12;14-11(15,13(18,19)27(23,24)25)12(16,17)26(21,22)20-10-4-7-1-8(5-10)3-9(2-7)6-10;1-25(21,22)12(16,17)11(14,15)13(18,19)26(23,24)20-7-6-9-4-2-3-5-10(9)8-20;12-9(13,11(16,17)25(21,22)23)10(14,15)24(19,20)18-6-5-7-3-1-2-4-8(7)18;7-10(8,9)6-4-2-1-3-5-6/h17-21H,2-16H2,1H3;17-21H,2-16H2,1H3;8-10H,1-7H2,(H,20,21,22);7-9,20H,1-6H2,(H,23,24,25);9-10H,2-8H2,1H3;1-6H,(H,21,22,23);1-5H,(H,7,8,9)/p-1
• InChIKey: HPZIAOKNAWDHBW-UHFFFAOYSA-M
• XLogP: 28.83
• TPSA: 490.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 35
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2856.96
LogP ≤ 5	28.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', '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-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonic acid;3-(1-adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;benzenesulfonate;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(2,4,6-tricyclohexylphenyl) 1,1-difluoroethanesulfonate;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate?

The IUPAC name of 3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonic acid;3-(1-adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;benzenesulfonate;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(2,4,6-tricyclohexylphenyl) 1,1-difluoroethanesulfonate;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate (CID 158553373) is 3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonic acid;3-(1-adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;benzenesulfonate;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(2,4,6-tricyclohexylphenyl) 1,1-difluoroethanesulfonate;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate.

What is the SMILES notation for 3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonic acid;3-(1-adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;benzenesulfonate;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(2,4,6-tricyclohexylphenyl) 1,1-difluoroethanesulfonate;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate?

The canonical SMILES for 3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonic acid;3-(1-adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;benzenesulfonate;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(2,4,6-tricyclohexylphenyl) 1,1-difluoroethanesulfonate;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.CC(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=C(OCC(F)(C(F)(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)NC12CC3CC(CC(C3)C1)C2.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)n1ccc2ccccc21.O=S(=O)([O-])c1ccccc1.

What is the InChIKey of 3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonic acid;3-(1-adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;benzenesulfonate;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(2,4,6-tricyclohexylphenyl) 1,1-difluoroethanesulfonate;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate?

The InChIKey is HPZIAOKNAWDHBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H38F6O3S.C26H38F2O3S.C14H18F4O5S.C13H17F6NO5S2.C13H19F6NO4S2.C11H7F6NO5S2.C6H6O3S/c1-26(29,30)27(31,32)28(33,34)38(35,36)37-25-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(25)21-15-9-4-10-16-21;1-26(27,28)32(29,30)31-25-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(25)21-15-9-4-10-16-21;15-13(14(16,17)18,24(20,21)22)7-23-11(19)12-4-8-1-9(5-12)3-10(2-8)6-12;14-11(15,13(18,19)27(23,24)25)12(16,17)26(21,22)20-10-4-7-1-8(5-10)3-9(2-7)6-10;1-25(21,22)12(16,17)11(14,15)13(18,19)26(23,24)20-7-6-9-4-2-3-5-10(9)8-20;12-9(13,11(16,17)25(21,22)23)10(14,15)24(19,20)18-6-5-7-3-1-2-4-8(7)18;7-10(8,9)6-4-2-1-3-5-6/h17-21H,2-16H2,1H3;17-21H,2-16H2,1H3;8-10H,1-7H2,(H,20,21,22);7-9,20H,1-6H2,(H,23,24,25);9-10H,2-8H2,1H3;1-6H,(H,21,22,23);1-5H,(H,7,8,9)/p-1.

What are the key properties of 3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonic acid;3-(1-adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;benzenesulfonate;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(2,4,6-tricyclohexylphenyl) 1,1-difluoroethanesulfonate;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate?

3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonic acid;3-(1-adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;benzenesulfonate;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(2,4,6-tricyclohexylphenyl) 1,1-difluoroethanesulfonate;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate has a molecular weight of 2856.96 g/mol, XLogP of 28.83, 35 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(adamantane-1-carbonyloxy)-1,1,1,2-tetrafluoropropane-2-sulfonic acid;3-(1-adamantylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;benzenesulfonate;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(2,4,6-tricyclohexylphenyl) 1,1-difluoroethanesulfonate;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate is sourced from PubChem (CID 158553373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).