1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate

C22H29F5O7S — CID 123922510

About 1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate

1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate (PubChem CID 123922510) has the molecular formula C22H29F5O7S and a molecular weight of 532.52 g/mol. Its IUPAC name is 1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate.

Molecular Properties

• Compound Name: 1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate
• PubChem CID: 123922510
• Molecular Formula: C22H29F5O7S
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.16
• IUPAC Name: 1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate
• SMILES: O=C(OC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)OC(C1CCCC12OCCCO2)C(F)(F)F
• InChI: InChI=1S/C22H29F5O7S/c23-21(24,25)17(16-3-1-4-20(16)31-5-2-6-32-20)34-35(29,30)22(26,27)18(28)33-19-10-13-7-14(11-19)9-15(8-13)12-19/h13-17H,1-12H2
• InChIKey: DFUZEAONVZRVTN-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate?

The IUPAC name of 1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate (CID 123922510) is 1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate.

What is the SMILES notation for 1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate?

The canonical SMILES for 1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate is O=C(OC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)OC(C1CCCC12OCCCO2)C(F)(F)F.

What is the InChIKey of 1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate?

The InChIKey is DFUZEAONVZRVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F5O7S/c23-21(24,25)17(16-3-1-4-20(16)31-5-2-6-32-20)34-35(29,30)22(26,27)18(28)33-19-10-13-7-14(11-19)9-15(8-13)12-19/h13-17H,1-12H2.

What are the key properties of 1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate?

1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate has a molecular weight of 532.52 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantyl 2-[1-(6,10-dioxaspiro[4.5]decan-4-yl)-2,2,2-trifluoroethoxy]sulfonyl-2,2-difluoroacetate is sourced from PubChem (CID 123922510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).