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;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropane-1-sulfonate

C66H80F22N2O20S7 — CID 158205806

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;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropane-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;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropane-1-sulfonate (PubChem CID 158205806) has the molecular formula C66H80F22N2O20S7 and a molecular weight of 1863.79 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;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropane-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;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropane-1-sulfonate
• PubChem CID: 158205806
• Molecular Formula: C66H80F22N2O20S7
• Molecular Weight: 1863.79 g/mol
• Exact Mass: 1862.30
• 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;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropane-1-sulfonate
• SMILES: CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.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
• InChI: InChI=1S/C28H38F6O5S2.C14H18F4O5S.C13H17F6NO5S2.C11H7F6NO5S2/c1-40(35,36)27(31,32)26(29,30)28(33,34)41(37,38)39-25-23(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;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/h17-21H,2-16H2,1H3;8-10H,1-7H2,(H,20,21,22);7-9,20H,1-6H2,(H,23,24,25);1-6H,(H,21,22,23)
• InChIKey: GBMFHGQOZAKTSS-UHFFFAOYSA-N
• XLogP: 16.38
• TPSA: 352.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1863.79
LogP ≤ 5	16.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropane-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;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropane-1-sulfonate (CID 158205806) 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;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropane-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;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropane-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;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropane-1-sulfonate is CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.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.

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;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropane-1-sulfonate?

The InChIKey is GBMFHGQOZAKTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F6O5S2.C14H18F4O5S.C13H17F6NO5S2.C11H7F6NO5S2/c1-40(35,36)27(31,32)26(29,30)28(33,34)41(37,38)39-25-23(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;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/h17-21H,2-16H2,1H3;8-10H,1-7H2,(H,20,21,22);7-9,20H,1-6H2,(H,23,24,25);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;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropane-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;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropane-1-sulfonate has a molecular weight of 1863.79 g/mol, XLogP of 16.38, 24 rotatable bonds, 4 hydrogen bond donors, and 18 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;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropane-1-sulfonate is sourced from PubChem (CID 158205806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).