1-adamantyl 2,2-difluoro-2-methylsulfonylacetate;1-adamantylmethyl 2,2-difluoro-2-methylsulfonylacetate;2-bicyclo[2.2.1]heptanyl 2,2-difluoro-2-methylsulfonylacetate;cyclohexyl 2,2-difluoro-2-methylsulfonylacetate;2-(2,2-difluoro-2-methylsulfonylacetyl)oxyethyl adamantane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl)methyl 2,2-difluoro-2-methylsulfonylacetate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate

C109H144F18O46S10 — CID 167555198

About 1-adamantyl 2,2-difluoro-2-methylsulfonylacetate;1-adamantylmethyl 2,2-difluoro-2-methylsulfonylacetate;2-bicyclo[2.2.1]heptanyl 2,2-difluoro-2-methylsulfonylacetate;cyclohexyl 2,2-difluoro-2-methylsulfonylacetate;2-(2,2-difluoro-2-methylsulfonylacetyl)oxyethyl adamantane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl)methyl 2,2-difluoro-2-methylsulfonylacetate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate

1-adamantyl 2,2-difluoro-2-methylsulfonylacetate;1-adamantylmethyl 2,2-difluoro-2-methylsulfonylacetate;2-bicyclo[2.2.1]heptanyl 2,2-difluoro-2-methylsulfonylacetate;cyclohexyl 2,2-difluoro-2-methylsulfonylacetate;2-(2,2-difluoro-2-methylsulfonylacetyl)oxyethyl adamantane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl)methyl 2,2-difluoro-2-methylsulfonylacetate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate (PubChem CID 167555198) has the molecular formula C109H144F18O46S10 and a molecular weight of 2852.94 g/mol. Its IUPAC name is 1-adamantyl 2,2-difluoro-2-methylsulfonylacetate;1-adamantylmethyl 2,2-difluoro-2-methylsulfonylacetate;2-bicyclo[2.2.1]heptanyl 2,2-difluoro-2-methylsulfonylacetate;cyclohexyl 2,2-difluoro-2-methylsulfonylacetate;2-(2,2-difluoro-2-methylsulfonylacetyl)oxyethyl adamantane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl)methyl 2,2-difluoro-2-methylsulfonylacetate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate.

Molecular Properties

• Compound Name: 1-adamantyl 2,2-difluoro-2-methylsulfonylacetate;1-adamantylmethyl 2,2-difluoro-2-methylsulfonylacetate;2-bicyclo[2.2.1]heptanyl 2,2-difluoro-2-methylsulfonylacetate;cyclohexyl 2,2-difluoro-2-methylsulfonylacetate;2-(2,2-difluoro-2-methylsulfonylacetyl)oxyethyl adamantane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl)methyl 2,2-difluoro-2-methylsulfonylacetate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate
• PubChem CID: 167555198
• Molecular Formula: C109H144F18O46S10
• Molecular Weight: 2852.94 g/mol
• Exact Mass: 2850.58
• IUPAC Name: 1-adamantyl 2,2-difluoro-2-methylsulfonylacetate;1-adamantylmethyl 2,2-difluoro-2-methylsulfonylacetate;2-bicyclo[2.2.1]heptanyl 2,2-difluoro-2-methylsulfonylacetate;cyclohexyl 2,2-difluoro-2-methylsulfonylacetate;2-(2,2-difluoro-2-methylsulfonylacetyl)oxyethyl adamantane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl)methyl 2,2-difluoro-2-methylsulfonylacetate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate
• SMILES: CS(=O)(=O)C(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CS(=O)(=O)C(F)(F)C(=O)OC12CC3CC(CC(C3)C1)C2.CS(=O)(=O)C(F)(F)C(=O)OC1C2CC3C(=O)OC1C3O2.CS(=O)(=O)C(F)(F)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CS(=O)(=O)C(F)(F)C(=O)OC1CC2CCC1C2.CS(=O)(=O)C(F)(F)C(=O)OC1CCCCC1.CS(=O)(=O)C(F)(F)C(=O)OCC12CC3CC(C1)C(=O)C(C3)C2.CS(=O)(=O)C(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CS(=O)(=O)C(F)(F)C(=O)OCCOC(=O)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C16H22F2O6S.C14H18F2O5S.C14H20F2O4S.C13H16F2O5S.C13H18F2O4S.C10H12F2O7S2.C10H10F2O7S.C10H14F2O4S.C9H14F2O4S/c1-25(21,22)16(17,18)14(20)24-3-2-23-13(19)15-7-10-4-11(8-15)6-12(5-10)9-15;1-22(19,20)14(15,16)12(18)21-7-13-4-8-2-9(5-13)11(17)10(3-8)6-13;1-21(18,19)14(15,16)12(17)20-8-13-5-9-2-10(6-13)4-11(3-9)7-13;1-21(18,19)13(14,15)11(17)20-12-4-7-2-8(5-12)10(16)9(3-7)6-12;1-20(17,18)13(14,15)11(16)19-12-5-8-2-9(6-12)4-10(3-8)7-12;1-20(14,15)10(11,12)9(13)18-7-4-2-5-6(3-4)21(16,17)19-8(5)7;1-20(15,16)10(11,12)9(14)19-6-4-2-3-5(17-4)7(6)18-8(3)13;1-17(14,15)10(11,12)9(13)16-8-5-6-2-3-7(8)4-6;1-16(13,14)9(10,11)8(12)15-7-5-3-2-4-6-7/h10-12H,2-9H2,1H3;8-10H,2-7H2,1H3;9-11H,2-8H2,1H3;7-9H,2-6H2,1H3;8-10H,2-7H2,1H3;4-8H,2-3H2,1H3;3-7H,2H2,1H3;6-8H,2-5H2,1H3;7H,2-6H2,1H3
• InChIKey: CXPPMZRCUIXVES-UHFFFAOYSA-N
• XLogP: 11.10
• TPSA: 683.30 Ų
• H-Bond Acceptors: 46
• Rotatable Bonds: 32
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2852.94
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2,2-difluoro-2-methylsulfonylacetate;1-adamantylmethyl 2,2-difluoro-2-methylsulfonylacetate;2-bicyclo[2.2.1]heptanyl 2,2-difluoro-2-methylsulfonylacetate;cyclohexyl 2,2-difluoro-2-methylsulfonylacetate;2-(2,2-difluoro-2-methylsulfonylacetyl)oxyethyl adamantane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl)methyl 2,2-difluoro-2-methylsulfonylacetate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate?

The IUPAC name of 1-adamantyl 2,2-difluoro-2-methylsulfonylacetate;1-adamantylmethyl 2,2-difluoro-2-methylsulfonylacetate;2-bicyclo[2.2.1]heptanyl 2,2-difluoro-2-methylsulfonylacetate;cyclohexyl 2,2-difluoro-2-methylsulfonylacetate;2-(2,2-difluoro-2-methylsulfonylacetyl)oxyethyl adamantane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl)methyl 2,2-difluoro-2-methylsulfonylacetate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate (CID 167555198) is 1-adamantyl 2,2-difluoro-2-methylsulfonylacetate;1-adamantylmethyl 2,2-difluoro-2-methylsulfonylacetate;2-bicyclo[2.2.1]heptanyl 2,2-difluoro-2-methylsulfonylacetate;cyclohexyl 2,2-difluoro-2-methylsulfonylacetate;2-(2,2-difluoro-2-methylsulfonylacetyl)oxyethyl adamantane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl)methyl 2,2-difluoro-2-methylsulfonylacetate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate.

What is the SMILES notation for 1-adamantyl 2,2-difluoro-2-methylsulfonylacetate;1-adamantylmethyl 2,2-difluoro-2-methylsulfonylacetate;2-bicyclo[2.2.1]heptanyl 2,2-difluoro-2-methylsulfonylacetate;cyclohexyl 2,2-difluoro-2-methylsulfonylacetate;2-(2,2-difluoro-2-methylsulfonylacetyl)oxyethyl adamantane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl)methyl 2,2-difluoro-2-methylsulfonylacetate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate?

The canonical SMILES for 1-adamantyl 2,2-difluoro-2-methylsulfonylacetate;1-adamantylmethyl 2,2-difluoro-2-methylsulfonylacetate;2-bicyclo[2.2.1]heptanyl 2,2-difluoro-2-methylsulfonylacetate;cyclohexyl 2,2-difluoro-2-methylsulfonylacetate;2-(2,2-difluoro-2-methylsulfonylacetyl)oxyethyl adamantane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl)methyl 2,2-difluoro-2-methylsulfonylacetate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate is CS(=O)(=O)C(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CS(=O)(=O)C(F)(F)C(=O)OC12CC3CC(CC(C3)C1)C2.CS(=O)(=O)C(F)(F)C(=O)OC1C2CC3C(=O)OC1C3O2.CS(=O)(=O)C(F)(F)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CS(=O)(=O)C(F)(F)C(=O)OC1CC2CCC1C2.CS(=O)(=O)C(F)(F)C(=O)OC1CCCCC1.CS(=O)(=O)C(F)(F)C(=O)OCC12CC3CC(C1)C(=O)C(C3)C2.CS(=O)(=O)C(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CS(=O)(=O)C(F)(F)C(=O)OCCOC(=O)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 1-adamantyl 2,2-difluoro-2-methylsulfonylacetate;1-adamantylmethyl 2,2-difluoro-2-methylsulfonylacetate;2-bicyclo[2.2.1]heptanyl 2,2-difluoro-2-methylsulfonylacetate;cyclohexyl 2,2-difluoro-2-methylsulfonylacetate;2-(2,2-difluoro-2-methylsulfonylacetyl)oxyethyl adamantane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl)methyl 2,2-difluoro-2-methylsulfonylacetate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate?

The InChIKey is CXPPMZRCUIXVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2O6S.C14H18F2O5S.C14H20F2O4S.C13H16F2O5S.C13H18F2O4S.C10H12F2O7S2.C10H10F2O7S.C10H14F2O4S.C9H14F2O4S/c1-25(21,22)16(17,18)14(20)24-3-2-23-13(19)15-7-10-4-11(8-15)6-12(5-10)9-15;1-22(19,20)14(15,16)12(18)21-7-13-4-8-2-9(5-13)11(17)10(3-8)6-13;1-21(18,19)14(15,16)12(17)20-8-13-5-9-2-10(6-13)4-11(3-9)7-13;1-21(18,19)13(14,15)11(17)20-12-4-7-2-8(5-12)10(16)9(3-7)6-12;1-20(17,18)13(14,15)11(16)19-12-5-8-2-9(6-12)4-10(3-8)7-12;1-20(14,15)10(11,12)9(13)18-7-4-2-5-6(3-4)21(16,17)19-8(5)7;1-20(15,16)10(11,12)9(14)19-6-4-2-3-5(17-4)7(6)18-8(3)13;1-17(14,15)10(11,12)9(13)16-8-5-6-2-3-7(8)4-6;1-16(13,14)9(10,11)8(12)15-7-5-3-2-4-6-7/h10-12H,2-9H2,1H3;8-10H,2-7H2,1H3;9-11H,2-8H2,1H3;7-9H,2-6H2,1H3;8-10H,2-7H2,1H3;4-8H,2-3H2,1H3;3-7H,2H2,1H3;6-8H,2-5H2,1H3;7H,2-6H2,1H3.

What are the key properties of 1-adamantyl 2,2-difluoro-2-methylsulfonylacetate;1-adamantylmethyl 2,2-difluoro-2-methylsulfonylacetate;2-bicyclo[2.2.1]heptanyl 2,2-difluoro-2-methylsulfonylacetate;cyclohexyl 2,2-difluoro-2-methylsulfonylacetate;2-(2,2-difluoro-2-methylsulfonylacetyl)oxyethyl adamantane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl)methyl 2,2-difluoro-2-methylsulfonylacetate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate?

1-adamantyl 2,2-difluoro-2-methylsulfonylacetate;1-adamantylmethyl 2,2-difluoro-2-methylsulfonylacetate;2-bicyclo[2.2.1]heptanyl 2,2-difluoro-2-methylsulfonylacetate;cyclohexyl 2,2-difluoro-2-methylsulfonylacetate;2-(2,2-difluoro-2-methylsulfonylacetyl)oxyethyl adamantane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl)methyl 2,2-difluoro-2-methylsulfonylacetate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate has a molecular weight of 2852.94 g/mol, XLogP of 11.10, 32 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantyl 2,2-difluoro-2-methylsulfonylacetate;1-adamantylmethyl 2,2-difluoro-2-methylsulfonylacetate;2-bicyclo[2.2.1]heptanyl 2,2-difluoro-2-methylsulfonylacetate;cyclohexyl 2,2-difluoro-2-methylsulfonylacetate;2-(2,2-difluoro-2-methylsulfonylacetyl)oxyethyl adamantane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-methylsulfonylacetate;(4-oxo-1-adamantyl)methyl 2,2-difluoro-2-methylsulfonylacetate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-methylsulfonylacetate is sourced from PubChem (CID 167555198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).