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

C15H15F2IO8S — CID 170402074

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

1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonic acid (PubChem CID 170402074) has the molecular formula C15H15F2IO8S and a molecular weight of 520.24 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonic acid
• PubChem CID: 170402074
• Molecular Formula: C15H15F2IO8S
• Molecular Weight: 520.24 g/mol
• Exact Mass: 519.95
• IUPAC Name: 1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonic acid
• 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)
• InChIKey: ZZSLXEJASKFDIB-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.24
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]oxyethanesulfonic acid?

The IUPAC name of 1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonic acid (CID 170402074) is 1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonic acid.

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

The canonical SMILES for 1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonic acid 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]oxyethanesulfonic acid?

The InChIKey is ZZSLXEJASKFDIB-UHFFFAOYSA-N. 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).

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

1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonic acid has a molecular weight of 520.24 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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]oxyethanesulfonic acid is sourced from PubChem (CID 170402074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).