2-[2-(anthracene-9-carbonyloxy)-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

C29H27F2NO9S — CID 146557964

About 2-[2-(anthracene-9-carbonyloxy)-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-(anthracene-9-carbonyloxy)-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 146557964) has the molecular formula C29H27F2NO9S and a molecular weight of 603.60 g/mol. Its IUPAC name is 2-[2-(anthracene-9-carbonyloxy)-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-(anthracene-9-carbonyloxy)-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: 146557964
• Molecular Formula: C29H27F2NO9S
• Molecular Weight: 603.60 g/mol
• Exact Mass: 603.14
• IUPAC Name: 2-[2-(anthracene-9-carbonyloxy)-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)c4c5ccccc5cc5ccccc45)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C29H27F2NO9S/c1-13(2)32-22-23-20(26(32)33)21(28(35)39-14(3)29(30,31)42(36,37)38)24(40-23)25(22)41-27(34)19-17-10-6-4-8-15(17)12-16-9-5-7-11-18(16)19/h4-14,20-25H,1-3H3,(H,36,37,38)
• InChIKey: LJNWQVVALBUSRS-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 136.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.60
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(anthracene-9-carbonyloxy)-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-(anthracene-9-carbonyloxy)-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 146557964) is 2-[2-(anthracene-9-carbonyloxy)-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-(anthracene-9-carbonyloxy)-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-(anthracene-9-carbonyloxy)-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)c4c5ccccc5cc5ccccc45)C31)C2C(=O)OC(C)C(F)(F)S(=O)(=O)O.

What is the InChIKey of 2-[2-(anthracene-9-carbonyloxy)-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 LJNWQVVALBUSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2NO9S/c1-13(2)32-22-23-20(26(32)33)21(28(35)39-14(3)29(30,31)42(36,37)38)24(40-23)25(22)41-27(34)19-17-10-6-4-8-15(17)12-16-9-5-7-11-18(16)19/h4-14,20-25H,1-3H3,(H,36,37,38).

What are the key properties of 2-[2-(anthracene-9-carbonyloxy)-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-(anthracene-9-carbonyloxy)-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 603.60 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(anthracene-9-carbonyloxy)-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 146557964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).