8-[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxysulfonylacetyl]oxyoctyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

C82H130F5NO18S — CID 172960255

About 8-[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxysulfonylacetyl]oxyoctyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

8-[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxysulfonylacetyl]oxyoctyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 172960255) has the molecular formula C82H130F5NO18S and a molecular weight of 1544.99 g/mol. Its IUPAC name is 8-[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxysulfonylacetyl]oxyoctyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 8-[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxysulfonylacetyl]oxyoctyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
• PubChem CID: 172960255
• Molecular Formula: C82H130F5NO18S
• Molecular Weight: 1544.99 g/mol
• Exact Mass: 1543.89
• IUPAC Name: 8-[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxysulfonylacetyl]oxyoctyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1C2CC3CC1CC(O)(C3)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)O/N=C(\c1ccccc1)C(F)(F)F.CCC1(OC(=O)C(C)(C)CC)CCCCC1
• InChI: InChI=1S/C24H32F5NO7S.C18H30O2.C16H26O3.C14H26O2.C10H16O4/c1-4-22(2,3)20(31)35-16-12-7-5-6-8-13-17-36-21(32)24(28,29)38(33,34)37-30-19(23(25,26)27)18-14-10-9-11-15-18;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-15(2,3)14(17)19-13-11-5-10-6-12(13)9-16(18,7-10)8-11;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h9-11,14-15H,4-8,12-13,16-17H2,1-3H3;12-15H,5-11H2,1-4H3;10-13,18H,4-9H2,1-3H3;5-11H2,1-4H3;7H,4-6H2,1-3H3/b30-19+
• InChIKey: FHAFSGDQJPTQCW-AOWHEXEYSA-N
• XLogP: 18.59
• TPSA: 260.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1544.99
LogP ≤ 5	18.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxysulfonylacetyl]oxyoctyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The IUPAC name of 8-[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxysulfonylacetyl]oxyoctyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 172960255) is 8-[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxysulfonylacetyl]oxyoctyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for 8-[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxysulfonylacetyl]oxyoctyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The canonical SMILES for 8-[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxysulfonylacetyl]oxyoctyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1C2CC3CC1CC(O)(C3)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)O/N=C(\c1ccccc1)C(F)(F)F.CCC1(OC(=O)C(C)(C)CC)CCCCC1.

What is the InChIKey of 8-[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxysulfonylacetyl]oxyoctyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The InChIKey is FHAFSGDQJPTQCW-AOWHEXEYSA-N. The full InChI is InChI=1S/C24H32F5NO7S.C18H30O2.C16H26O3.C14H26O2.C10H16O4/c1-4-22(2,3)20(31)35-16-12-7-5-6-8-13-17-36-21(32)24(28,29)38(33,34)37-30-19(23(25,26)27)18-14-10-9-11-15-18;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-15(2,3)14(17)19-13-11-5-10-6-12(13)9-16(18,7-10)8-11;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h9-11,14-15H,4-8,12-13,16-17H2,1-3H3;12-15H,5-11H2,1-4H3;10-13,18H,4-9H2,1-3H3;5-11H2,1-4H3;7H,4-6H2,1-3H3/b30-19+;;;;.

What are the key properties of 8-[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxysulfonylacetyl]oxyoctyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

8-[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxysulfonylacetyl]oxyoctyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 1544.99 g/mol, XLogP of 18.59, 30 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]oxysulfonylacetyl]oxyoctyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 172960255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).