2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid

C117H143F24NO36S10 — CID 158475745

About 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid

2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid (PubChem CID 158475745) has the molecular formula C117H143F24NO36S10 and a molecular weight of 2916.02 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid
• PubChem CID: 158475745
• Molecular Formula: C117H143F24NO36S10
• Molecular Weight: 2916.02 g/mol
• Exact Mass: 2913.62
• IUPAC Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid
• SMILES: CC(C)c1cccc(C(C)C)c1CC(=O)C(F)(F)S(=O)(=O)O.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(CCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(OCC12CC3CC(CC(C3)C1)C2)c1cc(C(=O)OCC23CC4CC(CC(C4)C2)C3)cc(S(=O)(=O)O)c1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CC12CC3CC(CC(C3)C1)C2.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)n1ccc2ccccc21
• InChI: InChI=1S/C30H38O7S.C19H20F6O6S2.C15H20F2O4S.C14H18F6O5S2.C14H20F2O5S.C14H20F2O4S.C11H7F6NO5S2/c31-27(36-16-29-10-18-1-19(11-29)3-20(2-18)12-29)24-7-25(9-26(8-24)38(33,34)35)28(32)37-17-30-13-21-4-22(14-30)6-23(5-21)15-30;20-17(21,18(22,23)32(26,27)28)19(24,25)33(29,30)31-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16;1-9(2)11-6-5-7-12(10(3)4)13(11)8-14(18)15(16,17)22(19,20)21;15-12(16,14(19,20)27(23,24)25)13(17,18)26(21,22)7-11-4-8-1-9(5-11)3-10(2-8)6-11;1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13;15-14(16,21(18,19)20)12(17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13;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/h7-9,18-23H,1-6,10-17H2,(H,33,34,35);1-4,11-13H,5-10H2,(H,26,27,28);5-7,9-10H,8H2,1-4H3,(H,19,20,21);8-10H,1-7H2,(H,23,24,25);8-11H,2-7H2,1H3,(H,18,19,20);9-11H,1-8H2,(H,18,19,20);1-6H,(H,21,22,23)
• InChIKey: HGXGOUUNTIXZMW-UHFFFAOYSA-N
• XLogP: 25.28
• TPSA: 610.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 40
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2916.02
LogP ≤ 5	25.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid?

The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid (CID 158475745) is 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid.

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid is CC(C)c1cccc(C(C)C)c1CC(=O)C(F)(F)S(=O)(=O)O.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(CCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(OCC12CC3CC(CC(C3)C1)C2)c1cc(C(=O)OCC23CC4CC(CC(C4)C2)C3)cc(S(=O)(=O)O)c1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CC12CC3CC(CC(C3)C1)C2.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)n1ccc2ccccc21.

What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid?

The InChIKey is HGXGOUUNTIXZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O7S.C19H20F6O6S2.C15H20F2O4S.C14H18F6O5S2.C14H20F2O5S.C14H20F2O4S.C11H7F6NO5S2/c31-27(36-16-29-10-18-1-19(11-29)3-20(2-18)12-29)24-7-25(9-26(8-24)38(33,34)35)28(32)37-17-30-13-21-4-22(14-30)6-23(5-21)15-30;20-17(21,18(22,23)32(26,27)28)19(24,25)33(29,30)31-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16;1-9(2)11-6-5-7-12(10(3)4)13(11)8-14(18)15(16,17)22(19,20)21;15-12(16,14(19,20)27(23,24)25)13(17,18)26(21,22)7-11-4-8-1-9(5-11)3-10(2-8)6-11;1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13;15-14(16,21(18,19)20)12(17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13;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/h7-9,18-23H,1-6,10-17H2,(H,33,34,35);1-4,11-13H,5-10H2,(H,26,27,28);5-7,9-10H,8H2,1-4H3,(H,19,20,21);8-10H,1-7H2,(H,23,24,25);8-11H,2-7H2,1H3,(H,18,19,20);9-11H,1-8H2,(H,18,19,20);1-6H,(H,21,22,23).

What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid?

2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid has a molecular weight of 2916.02 g/mol, XLogP of 25.28, 40 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid;4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 158475745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).