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

C26H27F2NO9S — CID 146557975

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

2-[4-tert-butyl-2-(naphthalene-1-carbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 146557975) has the molecular formula C26H27F2NO9S and a molecular weight of 567.56 g/mol. Its IUPAC name is 2-[4-tert-butyl-2-(naphthalene-1-carbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[4-tert-butyl-2-(naphthalene-1-carbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
• PubChem CID: 146557975
• Molecular Formula: C26H27F2NO9S
• Molecular Weight: 567.56 g/mol
• Exact Mass: 567.14
• IUPAC Name: 2-[4-tert-butyl-2-(naphthalene-1-carbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
• SMILES: CC(OC(=O)C1C2OC3C1C(=O)N(C(C)(C)C)C3C2OC(=O)c1cccc2ccccc12)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C26H27F2NO9S/c1-12(26(27,28)39(33,34)35)36-24(32)17-16-19-18(29(22(16)30)25(2,3)4)21(20(17)37-19)38-23(31)15-11-7-9-13-8-5-6-10-14(13)15/h5-12,16-21H,1-4H3,(H,33,34,35)
• InChIKey: LKRSZOIYMZLITP-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 136.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.56
LogP ≤ 5	2.80
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-1-carbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?

The IUPAC name of 2-[4-tert-butyl-2-(naphthalene-1-carbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 146557975) is 2-[4-tert-butyl-2-(naphthalene-1-carbonyloxy)-5-oxo-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-[4-tert-butyl-2-(naphthalene-1-carbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?

The canonical SMILES for 2-[4-tert-butyl-2-(naphthalene-1-carbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid is CC(OC(=O)C1C2OC3C1C(=O)N(C(C)(C)C)C3C2OC(=O)c1cccc2ccccc12)C(F)(F)S(=O)(=O)O.

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

The InChIKey is LKRSZOIYMZLITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2NO9S/c1-12(26(27,28)39(33,34)35)36-24(32)17-16-19-18(29(22(16)30)25(2,3)4)21(20(17)37-19)38-23(31)15-11-7-9-13-8-5-6-10-14(13)15/h5-12,16-21H,1-4H3,(H,33,34,35).

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

2-[4-tert-butyl-2-(naphthalene-1-carbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 567.56 g/mol, XLogP of 2.80, 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-1-carbonyloxy)-5-oxo-8-oxa-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 146557975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).