1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate

C20H27F5O7S — CID 123328800

About 1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate

1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate (PubChem CID 123328800) has the molecular formula C20H27F5O7S and a molecular weight of 506.49 g/mol. Its IUPAC name is 1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate.

Molecular Properties

• Compound Name: 1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate
• PubChem CID: 123328800
• Molecular Formula: C20H27F5O7S
• Molecular Weight: 506.49 g/mol
• Exact Mass: 506.14
• IUPAC Name: 1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate
• SMILES: CC1(CC(OS(=O)(=O)C(F)(F)C(=O)OC23CC4CC(CC(C4)C2)C3)C(F)(F)F)OCCCO1
• InChI: InChI=1S/C20H27F5O7S/c1-17(29-3-2-4-30-17)11-15(19(21,22)23)32-33(27,28)20(24,25)16(26)31-18-8-12-5-13(9-18)7-14(6-12)10-18/h12-15H,2-11H2,1H3
• InChIKey: XIAAVFFCLXAPRW-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.49
LogP ≤ 5	3.91
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 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate?

The IUPAC name of 1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate (CID 123328800) is 1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate.

What is the SMILES notation for 1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate?

The canonical SMILES for 1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate is CC1(CC(OS(=O)(=O)C(F)(F)C(=O)OC23CC4CC(CC(C4)C2)C3)C(F)(F)F)OCCCO1.

What is the InChIKey of 1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate?

The InChIKey is XIAAVFFCLXAPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F5O7S/c1-17(29-3-2-4-30-17)11-15(19(21,22)23)32-33(27,28)20(24,25)16(26)31-18-8-12-5-13(9-18)7-14(6-12)10-18/h12-15H,2-11H2,1H3.

What are the key properties of 1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate?

1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate has a molecular weight of 506.49 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate is sourced from PubChem (CID 123328800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).