2-[5-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-4-iodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate

C24H17F2INO11S- — CID 166044242

About 2-[5-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-4-iodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate

2-[5-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-4-iodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate (PubChem CID 166044242) has the molecular formula C24H17F2INO11S- and a molecular weight of 692.36 g/mol. Its IUPAC name is 2-[5-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-4-iodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

• Compound Name: 2-[5-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-4-iodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate
• PubChem CID: 166044242
• Molecular Formula: C24H17F2INO11S-
• Molecular Weight: 692.36 g/mol
• Exact Mass: 691.95
• IUPAC Name: 2-[5-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-4-iodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate
• SMILES: O=C(Oc1ccc([N+](=O)[O-])c(C(=O)OCC(F)(F)S(=O)(=O)[O-])c1)c1ccc(I)cc1OC(=O)C1CC2C=CC1C2
• InChI: InChI=1S/C24H18F2INO11S/c25-24(26,40(34,35)36)11-37-21(29)18-10-15(4-6-19(18)28(32)33)38-22(30)16-5-3-14(27)9-20(16)39-23(31)17-8-12-1-2-13(17)7-12/h1-6,9-10,12-13,17H,7-8,11H2,(H,34,35,36)/p-1
• InChIKey: UQRMSHUBCWOSJF-UHFFFAOYSA-M
• XLogP: 3.83
• TPSA: 179.24 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.36
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-4-iodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate?

The IUPAC name of 2-[5-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-4-iodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate (CID 166044242) is 2-[5-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-4-iodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate.

What is the SMILES notation for 2-[5-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-4-iodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate?

The canonical SMILES for 2-[5-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-4-iodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate is O=C(Oc1ccc([N+](=O)[O-])c(C(=O)OCC(F)(F)S(=O)(=O)[O-])c1)c1ccc(I)cc1OC(=O)C1CC2C=CC1C2.

What is the InChIKey of 2-[5-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-4-iodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate?

The InChIKey is UQRMSHUBCWOSJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H18F2INO11S/c25-24(26,40(34,35)36)11-37-21(29)18-10-15(4-6-19(18)28(32)33)38-22(30)16-5-3-14(27)9-20(16)39-23(31)17-8-12-1-2-13(17)7-12/h1-6,9-10,12-13,17H,7-8,11H2,(H,34,35,36)/p-1.

What are the key properties of 2-[5-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-4-iodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate?

2-[5-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-4-iodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 692.36 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-4-iodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 166044242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).