[3-[[2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[2-[(3-hydroxy-1-adamantyl)oxy]ethoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate

C120H149F14O57S7-7 — CID 158053511

About [3-[[2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[2-[(3-hydroxy-1-adamantyl)oxy]ethoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate

[3-[[2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[2-[(3-hydroxy-1-adamantyl)oxy]ethoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 158053511) has the molecular formula C120H149F14O57S7-7 and a molecular weight of 2993.90 g/mol. Its IUPAC name is [3-[[2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[2-[(3-hydroxy-1-adamantyl)oxy]ethoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate.

Molecular Properties

• Compound Name: [3-[[2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[2-[(3-hydroxy-1-adamantyl)oxy]ethoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
• PubChem CID: 158053511
• Molecular Formula: C120H149F14O57S7-7
• Molecular Weight: 2993.90 g/mol
• Exact Mass: 2991.66
• IUPAC Name: [3-[[2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[2-[(3-hydroxy-1-adamantyl)oxy]ethoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
• SMILES: Cc1ccc(C23CC4CC(CC(COC(=O)COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1.O=C(COC(=O)C(F)(F)SOO[O-])OC12CC3CC(C1)C(=O)C(C3)C2.O=C(COC(=O)C(F)(F)SOO[O-])OC1C2CC3CC1CC(O)(C3)C2.O=C(COC(=O)C(F)(F)SOO[O-])OCC12CC3CC(C1)CC(COC(=O)C1CCCCC1)(C3)C2.O=C(COC(=O)C(F)(F)SOO[O-])OCC12CC3CC(CC(CO)(C3)C1)C2.O=C(COC(=O)C(F)(F)SOO[O-])OCC12CC3CC(CC(O)(C3)C1)C2.O=C(COC(=O)C(F)(F)SOO[O-])OCCOC12CC3CC(CC(O)(C3)C1)C2
• InChI: InChI=1S/C23H32F2O9S.C22H26F2O7S.C16H22F2O9S.C16H22F2O8S.C15H20F2O8S.C14H18F2O8S.C14H16F2O8S/c24-23(25,35-34-33-29)20(28)30-11-18(26)31-13-21-7-15-6-16(8-21)10-22(9-15,12-21)14-32-19(27)17-4-2-1-3-5-17;1-14-2-4-17(5-3-14)21-9-15-6-16(10-21)8-20(7-15,12-21)13-29-18(25)11-28-19(26)22(23,24)32-31-30-27;17-16(18,28-27-26-22)13(20)24-8-12(19)23-1-2-25-15-6-10-3-11(7-15)5-14(21,4-10)9-15;17-16(18,27-26-25-22)13(21)23-6-12(20)24-9-15-4-10-1-11(5-15)3-14(2-10,7-15)8-19;16-15(17,26-25-24-21)12(19)22-6-11(18)23-8-13-2-9-1-10(3-13)5-14(20,4-9)7-13;15-14(16,25-24-23-20)12(18)21-6-10(17)22-11-8-1-7-2-9(11)5-13(19,3-7)4-8;15-14(16,25-24-23-20)12(19)21-6-10(17)22-13-3-7-1-8(4-13)11(18)9(2-7)5-13/h15-17,29H,1-14H2;2-5,15-16,27H,6-13H2,1H3;10-11,21-22H,1-9H2;10-11,19,22H,1-9H2;9-10,20-21H,1-8H2;7-9,11,19-20H,1-6H2;7-9,20H,1-6H2/p-7
• InChIKey: FJTMUBHXSWHHKU-UHFFFAOYSA-G
• XLogP: 10.42
• TPSA: 792.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 64
• Rotatable Bonds: 61
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2993.90
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	64

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[2-[(3-hydroxy-1-adamantyl)oxy]ethoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate?

The IUPAC name of [3-[[2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[2-[(3-hydroxy-1-adamantyl)oxy]ethoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate (CID 158053511) is [3-[[2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[2-[(3-hydroxy-1-adamantyl)oxy]ethoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate.

What is the SMILES notation for [3-[[2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[2-[(3-hydroxy-1-adamantyl)oxy]ethoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate?

The canonical SMILES for [3-[[2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[2-[(3-hydroxy-1-adamantyl)oxy]ethoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate is Cc1ccc(C23CC4CC(CC(COC(=O)COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1.O=C(COC(=O)C(F)(F)SOO[O-])OC12CC3CC(C1)C(=O)C(C3)C2.O=C(COC(=O)C(F)(F)SOO[O-])OC1C2CC3CC1CC(O)(C3)C2.O=C(COC(=O)C(F)(F)SOO[O-])OCC12CC3CC(C1)CC(COC(=O)C1CCCCC1)(C3)C2.O=C(COC(=O)C(F)(F)SOO[O-])OCC12CC3CC(CC(CO)(C3)C1)C2.O=C(COC(=O)C(F)(F)SOO[O-])OCC12CC3CC(CC(O)(C3)C1)C2.O=C(COC(=O)C(F)(F)SOO[O-])OCCOC12CC3CC(CC(O)(C3)C1)C2.

What is the InChIKey of [3-[[2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[2-[(3-hydroxy-1-adamantyl)oxy]ethoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate?

The InChIKey is FJTMUBHXSWHHKU-UHFFFAOYSA-G. The full InChI is InChI=1S/C23H32F2O9S.C22H26F2O7S.C16H22F2O9S.C16H22F2O8S.C15H20F2O8S.C14H18F2O8S.C14H16F2O8S/c24-23(25,35-34-33-29)20(28)30-11-18(26)31-13-21-7-15-6-16(8-21)10-22(9-15,12-21)14-32-19(27)17-4-2-1-3-5-17;1-14-2-4-17(5-3-14)21-9-15-6-16(10-21)8-20(7-15,12-21)13-29-18(25)11-28-19(26)22(23,24)32-31-30-27;17-16(18,28-27-26-22)13(20)24-8-12(19)23-1-2-25-15-6-10-3-11(7-15)5-14(21,4-10)9-15;17-16(18,27-26-25-22)13(21)23-6-12(20)24-9-15-4-10-1-11(5-15)3-14(2-10,7-15)8-19;16-15(17,26-25-24-21)12(19)22-6-11(18)23-8-13-2-9-1-10(3-13)5-14(20,4-9)7-13;15-14(16,25-24-23-20)12(18)21-6-10(17)22-11-8-1-7-2-9(11)5-13(19,3-7)4-8;15-14(16,25-24-23-20)12(19)21-6-10(17)22-13-3-7-1-8(4-13)11(18)9(2-7)5-13/h15-17,29H,1-14H2;2-5,15-16,27H,6-13H2,1H3;10-11,21-22H,1-9H2;10-11,19,22H,1-9H2;9-10,20-21H,1-8H2;7-9,11,19-20H,1-6H2;7-9,20H,1-6H2/p-7.

What are the key properties of [3-[[2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[2-[(3-hydroxy-1-adamantyl)oxy]ethoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate?

[3-[[2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[2-[(3-hydroxy-1-adamantyl)oxy]ethoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate has a molecular weight of 2993.90 g/mol, XLogP of 10.42, 61 rotatable bonds, 4 hydrogen bond donors, and 64 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxyacetyl]oxymethyl]-1-adamantyl]methyl cyclohexanecarboxylate;[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[2-[(3-hydroxy-1-adamantyl)oxy]ethoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate is sourced from PubChem (CID 158053511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).