[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoro-4-oxidoperoxysulfanylbutoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate

C20H24F7O9S- — CID 169026983

About [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoro-4-oxidoperoxysulfanylbutoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate

[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoro-4-oxidoperoxysulfanylbutoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 169026983) has the molecular formula C20H24F7O9S- and a molecular weight of 573.46 g/mol. Its IUPAC name is [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoro-4-oxidoperoxysulfanylbutoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

• Compound Name: [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoro-4-oxidoperoxysulfanylbutoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate
• PubChem CID: 169026983
• Molecular Formula: C20H24F7O9S-
• Molecular Weight: 573.46 g/mol
• Exact Mass: 573.10
• IUPAC Name: [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoro-4-oxidoperoxysulfanylbutoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate
• SMILES: CCOC(=O)C(OCCC(F)(F)C(F)(F)SOO[O-])(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F
• InChI: InChI=1S/C20H25F7O9S/c1-2-32-14(29)18(19(23,24)25,33-4-3-17(21,22)20(26,27)37-36-35-31)34-13(28)15-6-11-5-12(7-15)9-16(30,8-11)10-15/h11-12,30-31H,2-10H2,1H3/p-1
• InChIKey: NQEAEOUSLVTBES-UHFFFAOYSA-M
• XLogP: 3.19
• TPSA: 123.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.46
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoro-4-oxidoperoxysulfanylbutoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate?

The IUPAC name of [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoro-4-oxidoperoxysulfanylbutoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate (CID 169026983) is [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoro-4-oxidoperoxysulfanylbutoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate.

What is the SMILES notation for [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoro-4-oxidoperoxysulfanylbutoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate?

The canonical SMILES for [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoro-4-oxidoperoxysulfanylbutoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate is CCOC(=O)C(OCCC(F)(F)C(F)(F)SOO[O-])(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F.

What is the InChIKey of [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoro-4-oxidoperoxysulfanylbutoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate?

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

What are the key properties of [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoro-4-oxidoperoxysulfanylbutoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate?

[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoro-4-oxidoperoxysulfanylbutoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 573.46 g/mol, XLogP of 3.19, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoro-4-oxidoperoxysulfanylbutoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 169026983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).