2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-2,3-dioxopropane-1-sulfonate;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate

C107H131F21O45S6-6 — CID 157171431

About 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-2,3-dioxopropane-1-sulfonate;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate

2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-2,3-dioxopropane-1-sulfonate;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate (PubChem CID 157171431) has the molecular formula C107H131F21O45S6-6 and a molecular weight of 2728.54 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-2,3-dioxopropane-1-sulfonate;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-2,3-dioxopropane-1-sulfonate;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
• PubChem CID: 157171431
• Molecular Formula: C107H131F21O45S6-6
• Molecular Weight: 2728.54 g/mol
• Exact Mass: 2726.60
• IUPAC Name: 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-2,3-dioxopropane-1-sulfonate;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
• SMILES: CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)C(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)Oc1cccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1
• InChI: InChI=1S/C20H27F5O7S.C19H28F2O7S.C19H26F2O7S.C17H19F5O10S.C16H17F5O7S.C16H20F2O7S/c1-4-16(2,3)14(26)32-18-8-11-5-12(9-18)7-17(6-11,10-18)15(27)31-13(19(21,22)23)20(24,25)33(28,29)30;1-4-16(2,3)14(22)28-18-8-12-5-13(9-18)7-17(6-12,10-18)15(23)27-11-19(20,21)29(24,25)26;1-4-16(2,3)15(24)28-18-8-11-5-12(9-18)7-17(6-11,10-18)13(22)14(23)19(20,21)29(25,26)27;1-4-15(2,3)14(25)31-10-8-6(5-7(29-8)9(10)30-11(5)23)12(24)32-13(16(18,19)20)17(21,22)33(26,27)28;1-4-14(2,3)13(23)27-10-7-5-6-9(8-10)11(22)28-12(15(17,18)19)16(20,21)29(24,25)26;1-5-15(3,4)14(20)25-12-8-6-11(7-9-12)13(19)24-10(2)16(17,18)26(21,22)23/h11-13H,4-10H2,1-3H3,(H,28,29,30);12-13H,4-11H2,1-3H3,(H,24,25,26);11-12H,4-10H2,1-3H3,(H,25,26,27);5-10,13H,4H2,1-3H3,(H,26,27,28);5-8,12H,4H2,1-3H3,(H,24,25,26);6-10H,5H2,1-4H3,(H,21,22,23)/p-6
• InChIKey: ANMYEOIYGMDFNK-UHFFFAOYSA-H
• XLogP: 16.33
• TPSA: 702.17 Ų
• H-Bond Acceptors: 45
• Rotatable Bonds: 42
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2728.54
LogP ≤ 5	16.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-2,3-dioxopropane-1-sulfonate;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?

The IUPAC name of 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-2,3-dioxopropane-1-sulfonate;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate (CID 157171431) is 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-2,3-dioxopropane-1-sulfonate;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate.

What is the SMILES notation for 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-2,3-dioxopropane-1-sulfonate;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?

The canonical SMILES for 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-2,3-dioxopropane-1-sulfonate;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate is CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)C(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)Oc1cccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1.

What is the InChIKey of 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-2,3-dioxopropane-1-sulfonate;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?

The InChIKey is ANMYEOIYGMDFNK-UHFFFAOYSA-H. The full InChI is InChI=1S/C20H27F5O7S.C19H28F2O7S.C19H26F2O7S.C17H19F5O10S.C16H17F5O7S.C16H20F2O7S/c1-4-16(2,3)14(26)32-18-8-11-5-12(9-18)7-17(6-11,10-18)15(27)31-13(19(21,22)23)20(24,25)33(28,29)30;1-4-16(2,3)14(22)28-18-8-12-5-13(9-18)7-17(6-12,10-18)15(23)27-11-19(20,21)29(24,25)26;1-4-16(2,3)15(24)28-18-8-11-5-12(9-18)7-17(6-11,10-18)13(22)14(23)19(20,21)29(25,26)27;1-4-15(2,3)14(25)31-10-8-6(5-7(29-8)9(10)30-11(5)23)12(24)32-13(16(18,19)20)17(21,22)33(26,27)28;1-4-14(2,3)13(23)27-10-7-5-6-9(8-10)11(22)28-12(15(17,18)19)16(20,21)29(24,25)26;1-5-15(3,4)14(20)25-12-8-6-11(7-9-12)13(19)24-10(2)16(17,18)26(21,22)23/h11-13H,4-10H2,1-3H3,(H,28,29,30);12-13H,4-11H2,1-3H3,(H,24,25,26);11-12H,4-10H2,1-3H3,(H,25,26,27);5-10,13H,4H2,1-3H3,(H,26,27,28);5-8,12H,4H2,1-3H3,(H,24,25,26);6-10H,5H2,1-4H3,(H,21,22,23)/p-6.

What are the key properties of 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-2,3-dioxopropane-1-sulfonate;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?

2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-2,3-dioxopropane-1-sulfonate;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate has a molecular weight of 2728.54 g/mol, XLogP of 16.33, 42 rotatable bonds, 0 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;3-[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]-1,1-difluoro-2,3-dioxopropane-1-sulfonate;2-[4-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate is sourced from PubChem (CID 157171431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).