2-(2-benzoyloxy-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid

C21H23F2NO9S — CID 146557961

About 2-(2-benzoyloxy-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid

2-(2-benzoyloxy-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 146557961) has the molecular formula C21H23F2NO9S and a molecular weight of 503.48 g/mol. Its IUPAC name is 2-(2-benzoyloxy-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-(2-benzoyloxy-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid
• PubChem CID: 146557961
• Molecular Formula: C21H23F2NO9S
• Molecular Weight: 503.48 g/mol
• Exact Mass: 503.11
• IUPAC Name: 2-(2-benzoyloxy-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid
• SMILES: CC(C)N1C(=O)C2C3OC(C(OC(=O)c4ccccc4)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C21H23F2NO9S/c1-9(2)24-14-15-12(18(24)25)13(20(27)31-10(3)21(22,23)34(28,29)30)16(32-15)17(14)33-19(26)11-7-5-4-6-8-11/h4-10,12-17H,1-3H3,(H,28,29,30)
• InChIKey: ADULKVAGKBLLHH-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 136.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.48
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoyloxy-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid?

The IUPAC name of 2-(2-benzoyloxy-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid (CID 146557961) is 2-(2-benzoyloxy-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid.

What is the SMILES notation for 2-(2-benzoyloxy-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid?

The canonical SMILES for 2-(2-benzoyloxy-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid is CC(C)N1C(=O)C2C3OC(C(OC(=O)c4ccccc4)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O.

What is the InChIKey of 2-(2-benzoyloxy-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid?

The InChIKey is ADULKVAGKBLLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO9S/c1-9(2)24-14-15-12(18(24)25)13(20(27)31-10(3)21(22,23)34(28,29)30)16(32-15)17(14)33-19(26)11-7-5-4-6-8-11/h4-10,12-17H,1-3H3,(H,28,29,30).

What are the key properties of 2-(2-benzoyloxy-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid?

2-(2-benzoyloxy-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 503.48 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-benzoyloxy-5-oxo-4-propan-2-yl-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 146557961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).