2-[5-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate

C22H17F2I3N3O11S- — CID 166044236

About 2-[5-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate

2-[5-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate (PubChem CID 166044236) has the molecular formula C22H17F2I3N3O11S- and a molecular weight of 950.16 g/mol. Its IUPAC name is 2-[5-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

• Compound Name: 2-[5-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate
• PubChem CID: 166044236
• Molecular Formula: C22H17F2I3N3O11S-
• Molecular Weight: 950.16 g/mol
• Exact Mass: 949.77
• IUPAC Name: 2-[5-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate
• SMILES: CC(=O)N(C)c1c(I)c(C(=O)Oc2ccc([N+](=O)[O-])c(C(=O)OCC(F)(F)S(=O)(=O)[O-])c2)c(I)c(N(C)C(C)=O)c1I
• InChI: InChI=1S/C22H18F2I3N3O11S/c1-9(31)28(3)18-15(25)14(16(26)19(17(18)27)29(4)10(2)32)21(34)41-11-5-6-13(30(35)36)12(7-11)20(33)40-8-22(23,24)42(37,38)39/h5-7H,8H2,1-4H3,(H,37,38,39)/p-1
• InChIKey: UBDDZNYNTWFZMA-UHFFFAOYSA-M
• XLogP: 3.89
• TPSA: 193.56 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.16
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate?

The IUPAC name of 2-[5-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate (CID 166044236) is 2-[5-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate.

What is the SMILES notation for 2-[5-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate?

The canonical SMILES for 2-[5-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate is CC(=O)N(C)c1c(I)c(C(=O)Oc2ccc([N+](=O)[O-])c(C(=O)OCC(F)(F)S(=O)(=O)[O-])c2)c(I)c(N(C)C(C)=O)c1I.

What is the InChIKey of 2-[5-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate?

The InChIKey is UBDDZNYNTWFZMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18F2I3N3O11S/c1-9(31)28(3)18-15(25)14(16(26)19(17(18)27)29(4)10(2)32)21(34)41-11-5-6-13(30(35)36)12(7-11)20(33)40-8-22(23,24)42(37,38)39/h5-7H,8H2,1-4H3,(H,37,38,39)/p-1.

What are the key properties of 2-[5-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate?

2-[5-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 950.16 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 166044236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).