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;1-cyclohexyl-3,5-di(propan-2-yl)benzene;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-1-sulfonate

C95H123F28N3O29S10 — CID 157118412

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;1-cyclohexyl-3,5-di(propan-2-yl)benzene;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-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;1-cyclohexyl-3,5-di(propan-2-yl)benzene;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-1-sulfonate (PubChem CID 157118412) has the molecular formula C95H123F28N3O29S10 and a molecular weight of 2623.63 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;1-cyclohexyl-3,5-di(propan-2-yl)benzene;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-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;1-cyclohexyl-3,5-di(propan-2-yl)benzene;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-1-sulfonate
• PubChem CID: 157118412
• Molecular Formula: C95H123F28N3O29S10
• Molecular Weight: 2623.63 g/mol
• Exact Mass: 2621.50
• 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;1-cyclohexyl-3,5-di(propan-2-yl)benzene;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-1-sulfonate
• SMILES: CC(C)c1cc(C(C)C)cc(C2CCCCC2)c1.O=C(OCC(F)(C(F)(F)F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=S(=O)(N1CCC2CCCCC2C1)C(F)(F)C(F)(F)C(F)F.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)(Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)C(F)(F)C(F)F.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C27H36F6O3S.C18H28.C14H18F4O5S.C13H17F6NO5S2.C12H17F6NO2S.C11H7F6NO5S2.3O3S/c28-25(29)26(30,31)27(32,33)37(34,35)36-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-13(2)16-10-17(14(3)4)12-18(11-16)15-8-6-5-7-9-15;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;13-10(14)11(15,16)12(17,18)22(20,21)19-6-5-8-3-1-2-4-9(8)7-19;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;3*1-4(2)3/h16-20,25H,1-15H2;10-15H,5-9H2,1-4H3;8-10H,1-7H2,(H,20,21,22);7-9,20H,1-6H2,(H,23,24,25);8-10H,1-7H2;1-6H,(H,21,22,23)
• InChIKey: AHRCVCLMDNFETL-UHFFFAOYSA-N
• XLogP: 23.29
• TPSA: 509.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 30
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2623.63
LogP ≤ 5	23.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

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;1-cyclohexyl-3,5-di(propan-2-yl)benzene;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-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;1-cyclohexyl-3,5-di(propan-2-yl)benzene;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-1-sulfonate (CID 157118412) 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;1-cyclohexyl-3,5-di(propan-2-yl)benzene;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-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;1-cyclohexyl-3,5-di(propan-2-yl)benzene;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-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;1-cyclohexyl-3,5-di(propan-2-yl)benzene;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-1-sulfonate is CC(C)c1cc(C(C)C)cc(C2CCCCC2)c1.O=C(OCC(F)(C(F)(F)F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=S(=O)(N1CCC2CCCCC2C1)C(F)(F)C(F)(F)C(F)F.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)(Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)C(F)(F)C(F)F.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.

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;1-cyclohexyl-3,5-di(propan-2-yl)benzene;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-1-sulfonate?

The InChIKey is AHRCVCLMDNFETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F6O3S.C18H28.C14H18F4O5S.C13H17F6NO5S2.C12H17F6NO2S.C11H7F6NO5S2.3O3S/c28-25(29)26(30,31)27(32,33)37(34,35)36-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-13(2)16-10-17(14(3)4)12-18(11-16)15-8-6-5-7-9-15;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;13-10(14)11(15,16)12(17,18)22(20,21)19-6-5-8-3-1-2-4-9(8)7-19;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;3*1-4(2)3/h16-20,25H,1-15H2;10-15H,5-9H2,1-4H3;8-10H,1-7H2,(H,20,21,22);7-9,20H,1-6H2,(H,23,24,25);8-10H,1-7H2;1-6H,(H,21,22,23);;;.

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;1-cyclohexyl-3,5-di(propan-2-yl)benzene;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-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;1-cyclohexyl-3,5-di(propan-2-yl)benzene;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-1-sulfonate has a molecular weight of 2623.63 g/mol, XLogP of 23.29, 30 rotatable bonds, 4 hydrogen bond donors, and 27 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;1-cyclohexyl-3,5-di(propan-2-yl)benzene;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-1-sulfonate is sourced from PubChem (CID 157118412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).