1,1-difluoro-2-[2-nitro-5-(2,3,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate

C16H6F2I4NO9S- — CID 166044348

About 1,1-difluoro-2-[2-nitro-5-(2,3,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate

1,1-difluoro-2-[2-nitro-5-(2,3,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate (PubChem CID 166044348) has the molecular formula C16H6F2I4NO9S- and a molecular weight of 933.90 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-nitro-5-(2,3,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[2-nitro-5-(2,3,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate
• PubChem CID: 166044348
• Molecular Formula: C16H6F2I4NO9S-
• Molecular Weight: 933.90 g/mol
• Exact Mass: 933.59
• IUPAC Name: 1,1-difluoro-2-[2-nitro-5-(2,3,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate
• SMILES: O=C(OCC(F)(F)S(=O)(=O)[O-])c1cc(OC(=O)c2c(I)c(I)cc(I)c2I)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C16H7F2I4NO9S/c17-16(18,33(28,29)30)5-31-14(24)7-3-6(1-2-10(7)23(26)27)32-15(25)11-12(21)8(19)4-9(20)13(11)22/h1-4H,5H2,(H,28,29,30)/p-1
• InChIKey: VUUZVEXPJLYSQW-UHFFFAOYSA-M
• XLogP: 4.53
• TPSA: 152.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	933.90
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-nitro-5-(2,3,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate?

The IUPAC name of 1,1-difluoro-2-[2-nitro-5-(2,3,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate (CID 166044348) is 1,1-difluoro-2-[2-nitro-5-(2,3,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate.

What is the SMILES notation for 1,1-difluoro-2-[2-nitro-5-(2,3,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate?

The canonical SMILES for 1,1-difluoro-2-[2-nitro-5-(2,3,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate is O=C(OCC(F)(F)S(=O)(=O)[O-])c1cc(OC(=O)c2c(I)c(I)cc(I)c2I)ccc1[N+](=O)[O-].

What is the InChIKey of 1,1-difluoro-2-[2-nitro-5-(2,3,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate?

The InChIKey is VUUZVEXPJLYSQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H7F2I4NO9S/c17-16(18,33(28,29)30)5-31-14(24)7-3-6(1-2-10(7)23(26)27)32-15(25)11-12(21)8(19)4-9(20)13(11)22/h1-4H,5H2,(H,28,29,30)/p-1.

What are the key properties of 1,1-difluoro-2-[2-nitro-5-(2,3,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate?

1,1-difluoro-2-[2-nitro-5-(2,3,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate has a molecular weight of 933.90 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[2-nitro-5-(2,3,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate is sourced from PubChem (CID 166044348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).