1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonate

C15H14F2IO8S- — CID 170527081

About 1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonate

1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonate (PubChem CID 170527081) has the molecular formula C15H14F2IO8S- and a molecular weight of 519.24 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonate
• PubChem CID: 170527081
• Molecular Formula: C15H14F2IO8S-
• Molecular Weight: 519.24 g/mol
• Exact Mass: 518.94
• IUPAC Name: 1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonate
• SMILES: C=C(C)C(=O)OCCOc1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1I
• InChI: InChI=1S/C15H15F2IO8S/c1-9(2)13(19)25-6-5-24-12-4-3-10(7-11(12)18)14(20)26-8-15(16,17)27(21,22)23/h3-4,7H,1,5-6,8H2,2H3,(H,21,22,23)/p-1
• InChIKey: ZZSLXEJASKFDIB-UHFFFAOYSA-M
• XLogP: 2.08
• TPSA: 119.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.24
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonate?

The IUPAC name of 1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonate (CID 170527081) is 1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonate.

What is the SMILES notation for 1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonate?

The canonical SMILES for 1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonate is C=C(C)C(=O)OCCOc1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1I.

What is the InChIKey of 1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonate?

The InChIKey is ZZSLXEJASKFDIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15F2IO8S/c1-9(2)13(19)25-6-5-24-12-4-3-10(7-11(12)18)14(20)26-8-15(16,17)27(21,22)23/h3-4,7H,1,5-6,8H2,2H3,(H,21,22,23)/p-1.

What are the key properties of 1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonate?

1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonate has a molecular weight of 519.24 g/mol, XLogP of 2.08, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonate is sourced from PubChem (CID 170527081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).