2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid

C25H25F2NO9S — CID 153488229

About 2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid

2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 153488229) has the molecular formula C25H25F2NO9S and a molecular weight of 553.54 g/mol. Its IUPAC name is 2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
• PubChem CID: 153488229
• Molecular Formula: C25H25F2NO9S
• Molecular Weight: 553.54 g/mol
• Exact Mass: 553.12
• IUPAC Name: 2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid
• SMILES: CC(C)(C)N1C(=O)C2C3OC(C(OC(=O)c4ccc5ccccc5c4)C31)C2C(=O)OCC(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C25H25F2NO9S/c1-24(2,3)28-17-18-15(21(28)29)16(23(31)35-11-25(26,27)38(32,33)34)19(36-18)20(17)37-22(30)14-9-8-12-6-4-5-7-13(12)10-14/h4-10,15-20H,11H2,1-3H3,(H,32,33,34)
• InChIKey: AYWHQNRLBRSDCM-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 136.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.54
LogP ≤ 5	2.41
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-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The IUPAC name of 2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid (CID 153488229) is 2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid.

What is the SMILES notation for 2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The canonical SMILES for 2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid is CC(C)(C)N1C(=O)C2C3OC(C(OC(=O)c4ccc5ccccc5c4)C31)C2C(=O)OCC(F)(F)S(=O)(=O)O.

What is the InChIKey of 2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The InChIKey is AYWHQNRLBRSDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2NO9S/c1-24(2,3)28-17-18-15(21(28)29)16(23(31)35-11-25(26,27)38(32,33)34)19(36-18)20(17)37-22(30)14-9-8-12-6-4-5-7-13(12)10-14/h4-10,15-20H,11H2,1-3H3,(H,32,33,34).

What are the key properties of 2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 553.54 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-tert-butyl-2-(naphthalene-2-carbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 153488229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).