4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid

C20H25F7O8S — CID 89094414

About 4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid

4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid (PubChem CID 89094414) has the molecular formula C20H25F7O8S and a molecular weight of 558.47 g/mol. Its IUPAC name is 4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
• PubChem CID: 89094414
• Molecular Formula: C20H25F7O8S
• Molecular Weight: 558.47 g/mol
• Exact Mass: 558.12
• IUPAC Name: 4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
• SMILES: CCOC(=O)C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F
• InChI: InChI=1S/C20H25F7O8S/c1-2-33-15(29)18(19(23,24)25,34-4-3-17(21,22)20(26,27)36(30,31)32)35-14(28)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,2-10H2,1H3,(H,30,31,32)
• InChIKey: JBUCICBJTIUVJT-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.47
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?

The IUPAC name of 4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid (CID 89094414) is 4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid.

What is the SMILES notation for 4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?

The canonical SMILES for 4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid is CCOC(=O)C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.

What is the InChIKey of 4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?

The InChIKey is JBUCICBJTIUVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F7O8S/c1-2-33-15(29)18(19(23,24)25,34-4-3-17(21,22)20(26,27)36(30,31)32)35-14(28)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,2-10H2,1H3,(H,30,31,32).

What are the key properties of 4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?

4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid has a molecular weight of 558.47 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid is sourced from PubChem (CID 89094414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).