(2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate

C23H27F2O10S- — CID 58264832

About (2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate

(2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate (PubChem CID 58264832) has the molecular formula C23H27F2O10S- and a molecular weight of 533.52 g/mol. Its IUPAC name is (2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate.

Molecular Properties

• Compound Name: (2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate
• PubChem CID: 58264832
• Molecular Formula: C23H27F2O10S-
• Molecular Weight: 533.52 g/mol
• Exact Mass: 533.13
• IUPAC Name: (2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate
• SMILES: O=C(COC12CC3CC(C1)CC(C(=O)OCC(F)(F)SOO[O-])(C3)C2)OC1C2CC3C(=O)OC1C3C2
• InChI: InChI=1S/C23H28F2O10S/c24-23(25,36-35-34-29)10-30-20(28)21-4-11-1-12(5-21)7-22(6-11,9-21)31-8-16(26)32-17-13-2-14-15(3-13)19(27)33-18(14)17/h11-15,17-18,29H,1-10H2/p-1
• InChIKey: CLGBTXMSUFCVLP-UHFFFAOYSA-M
• XLogP: 1.84
• TPSA: 129.65 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.52
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 (2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate?

The IUPAC name of (2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate (CID 58264832) is (2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate.

What is the SMILES notation for (2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate?

The canonical SMILES for (2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate is O=C(COC12CC3CC(C1)CC(C(=O)OCC(F)(F)SOO[O-])(C3)C2)OC1C2CC3C(=O)OC1C3C2.

What is the InChIKey of (2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate?

The InChIKey is CLGBTXMSUFCVLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H28F2O10S/c24-23(25,36-35-34-29)10-30-20(28)21-4-11-1-12(5-21)7-22(6-11,9-21)31-8-16(26)32-17-13-2-14-15(3-13)19(27)33-18(14)17/h11-15,17-18,29H,1-10H2/p-1.

What are the key properties of (2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate?

(2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate has a molecular weight of 533.52 g/mol, XLogP of 1.84, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate is sourced from PubChem (CID 58264832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).