[3-[2-oxo-2-(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl)oxyethyl]-1-adamantyl] 2-methylprop-2-enoate;(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 6-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate

C117H148F22O42S6 — CID 161220204

About [3-[2-oxo-2-(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl)oxyethyl]-1-adamantyl] 2-methylprop-2-enoate;(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 6-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate

[3-[2-oxo-2-(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl)oxyethyl]-1-adamantyl] 2-methylprop-2-enoate;(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 6-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate (PubChem CID 161220204) has the molecular formula C117H148F22O42S6 and a molecular weight of 2836.79 g/mol. Its IUPAC name is [3-[2-oxo-2-(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl)oxyethyl]-1-adamantyl] 2-methylprop-2-enoate;(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 6-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate.

Molecular Properties

• Compound Name: [3-[2-oxo-2-(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl)oxyethyl]-1-adamantyl] 2-methylprop-2-enoate;(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 6-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate
• PubChem CID: 161220204
• Molecular Formula: C117H148F22O42S6
• Molecular Weight: 2836.79 g/mol
• Exact Mass: 2834.74
• IUPAC Name: [3-[2-oxo-2-(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl)oxyethyl]-1-adamantyl] 2-methylprop-2-enoate;(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 6-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate
• SMILES: C=C(C)C(=O)OC1(C)C2CC3CC(C2)C(C(=O)OC(CS(=O)(=O)OC)C(F)(F)F)C1C3.C=C(C)C(=O)OC1(C)C2CC3CC1CC(C(=O)OC(CS(=O)(=O)OC)C(F)(F)F)(C3)C2.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)OC)C(F)(F)F)(C3)C2.C=C(C)C(=O)OC12CC3CC(CC(CC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)OC)(C3)C1)C2.C=C(C)C(=O)OC1C2CC3CC(C2)C(C(=O)OC(CS(=O)(=O)OC)C(F)(F)F)C1C3.C=C(C)C(=O)Oc1ccc2c(c1)CCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)OC)C2
• InChI: InChI=1S/C20H25F5O7S.2C20H27F3O7S.C19H19F5O7S.2C19H25F3O7S/c1-11(2)15(27)32-18-7-12-4-13(8-18)6-17(5-12,10-18)9-14(26)31-16(19(21,22)23)20(24,25)33(28,29)30-3;1-11(2)16(24)30-18(3)13-5-12-6-14(18)9-19(7-12,8-13)17(25)29-15(20(21,22)23)10-31(26,27)28-4;1-10(2)17(24)30-19(3)13-6-11-5-12(8-13)16(14(19)7-11)18(25)29-15(20(21,22)23)9-31(26,27)28-4;1-10(2)15(25)30-14-7-6-11-8-13(5-4-12(11)9-14)16(26)31-17(18(20,21)22)19(23,24)32(27,28)29-3;1-11(2)15(23)29-18-7-12-4-13(8-18)6-17(5-12,10-18)16(24)28-14(19(20,21)22)9-30(25,26)27-3;1-9(2)17(23)29-16-12-5-10-4-11(7-12)15(13(16)6-10)18(24)28-14(19(20,21)22)8-30(25,26)27-3/h12-13,16H,1,4-10H2,2-3H3;12-15H,1,5-10H2,2-4H3;11-16H,1,5-9H2,2-4H3;6-7,9,13,17H,1,4-5,8H2,2-3H3;12-14H,1,4-10H2,2-3H3;10-16H,1,4-8H2,2-3H3
• InChIKey: UXKBHEWQNCMBTD-UHFFFAOYSA-N
• XLogP: 18.83
• TPSA: 575.82 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 43
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2836.79
LogP ≤ 5	18.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-oxo-2-(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl)oxyethyl]-1-adamantyl] 2-methylprop-2-enoate;(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 6-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate?

The IUPAC name of [3-[2-oxo-2-(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl)oxyethyl]-1-adamantyl] 2-methylprop-2-enoate;(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 6-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate (CID 161220204) is [3-[2-oxo-2-(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl)oxyethyl]-1-adamantyl] 2-methylprop-2-enoate;(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 6-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate.

What is the SMILES notation for [3-[2-oxo-2-(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl)oxyethyl]-1-adamantyl] 2-methylprop-2-enoate;(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 6-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate?

The canonical SMILES for [3-[2-oxo-2-(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl)oxyethyl]-1-adamantyl] 2-methylprop-2-enoate;(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 6-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate is C=C(C)C(=O)OC1(C)C2CC3CC(C2)C(C(=O)OC(CS(=O)(=O)OC)C(F)(F)F)C1C3.C=C(C)C(=O)OC1(C)C2CC3CC1CC(C(=O)OC(CS(=O)(=O)OC)C(F)(F)F)(C3)C2.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)OC)C(F)(F)F)(C3)C2.C=C(C)C(=O)OC12CC3CC(CC(CC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)OC)(C3)C1)C2.C=C(C)C(=O)OC1C2CC3CC(C2)C(C(=O)OC(CS(=O)(=O)OC)C(F)(F)F)C1C3.C=C(C)C(=O)Oc1ccc2c(c1)CCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)OC)C2.

What is the InChIKey of [3-[2-oxo-2-(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl)oxyethyl]-1-adamantyl] 2-methylprop-2-enoate;(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 6-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate?

The InChIKey is UXKBHEWQNCMBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F5O7S.2C20H27F3O7S.C19H19F5O7S.2C19H25F3O7S/c1-11(2)15(27)32-18-7-12-4-13(8-18)6-17(5-12,10-18)9-14(26)31-16(19(21,22)23)20(24,25)33(28,29)30-3;1-11(2)16(24)30-18(3)13-5-12-6-14(18)9-19(7-12,8-13)17(25)29-15(20(21,22)23)10-31(26,27)28-4;1-10(2)17(24)30-19(3)13-6-11-5-12(8-13)16(14(19)7-11)18(25)29-15(20(21,22)23)9-31(26,27)28-4;1-10(2)15(25)30-14-7-6-11-8-13(5-4-12(11)9-14)16(26)31-17(18(20,21)22)19(23,24)32(27,28)29-3;1-11(2)15(23)29-18-7-12-4-13(8-18)6-17(5-12,10-18)16(24)28-14(19(20,21)22)9-30(25,26)27-3;1-9(2)17(23)29-16-12-5-10-4-11(7-12)15(13(16)6-10)18(24)28-14(19(20,21)22)8-30(25,26)27-3/h12-13,16H,1,4-10H2,2-3H3;12-15H,1,5-10H2,2-4H3;11-16H,1,5-9H2,2-4H3;6-7,9,13,17H,1,4-5,8H2,2-3H3;12-14H,1,4-10H2,2-3H3;10-16H,1,4-8H2,2-3H3.

What are the key properties of [3-[2-oxo-2-(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl)oxyethyl]-1-adamantyl] 2-methylprop-2-enoate;(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 6-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate?

[3-[2-oxo-2-(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl)oxyethyl]-1-adamantyl] 2-methylprop-2-enoate;(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 6-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate has a molecular weight of 2836.79 g/mol, XLogP of 18.83, 43 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-oxo-2-(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl)oxyethyl]-1-adamantyl] 2-methylprop-2-enoate;(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 6-(2-methylprop-2-enoyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-methyl-4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 4-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate is sourced from PubChem (CID 161220204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).