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

C20H25F7O9S — CID 89094370

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

4-[3-ethoxy-1,1,1-trifluoro-2-(3-hydroxyadamantane-1-carbonyl)oxy-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid (PubChem CID 89094370) has the molecular formula C20H25F7O9S and a molecular weight of 574.46 g/mol. Its IUPAC name is 4-[3-ethoxy-1,1,1-trifluoro-2-(3-hydroxyadamantane-1-carbonyl)oxy-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[3-ethoxy-1,1,1-trifluoro-2-(3-hydroxyadamantane-1-carbonyl)oxy-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
• PubChem CID: 89094370
• Molecular Formula: C20H25F7O9S
• Molecular Weight: 574.46 g/mol
• Exact Mass: 574.11
• IUPAC Name: 4-[3-ethoxy-1,1,1-trifluoro-2-(3-hydroxyadamantane-1-carbonyl)oxy-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(O)(C3)C1)C2)C(F)(F)F
• InChI: InChI=1S/C20H25F7O9S/c1-2-34-14(29)18(19(23,24)25,35-4-3-17(21,22)20(26,27)37(31,32)33)36-13(28)15-6-11-5-12(7-15)9-16(30,8-11)10-15/h11-12,30H,2-10H2,1H3,(H,31,32,33)
• InChIKey: ZKMPICTUECKVLT-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.46
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[3-ethoxy-1,1,1-trifluoro-2-(3-hydroxyadamantane-1-carbonyl)oxy-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?

The IUPAC name of 4-[3-ethoxy-1,1,1-trifluoro-2-(3-hydroxyadamantane-1-carbonyl)oxy-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid (CID 89094370) is 4-[3-ethoxy-1,1,1-trifluoro-2-(3-hydroxyadamantane-1-carbonyl)oxy-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid.

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

The canonical SMILES for 4-[3-ethoxy-1,1,1-trifluoro-2-(3-hydroxyadamantane-1-carbonyl)oxy-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(O)(C3)C1)C2)C(F)(F)F.

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

The InChIKey is ZKMPICTUECKVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F7O9S/c1-2-34-14(29)18(19(23,24)25,35-4-3-17(21,22)20(26,27)37(31,32)33)36-13(28)15-6-11-5-12(7-15)9-16(30,8-11)10-15/h11-12,30H,2-10H2,1H3,(H,31,32,33).

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

4-[3-ethoxy-1,1,1-trifluoro-2-(3-hydroxyadamantane-1-carbonyl)oxy-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid has a molecular weight of 574.46 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-ethoxy-1,1,1-trifluoro-2-(3-hydroxyadamantane-1-carbonyl)oxy-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid is sourced from PubChem (CID 89094370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).