2-[4-[2-(4-ethenylphenoxy)ethoxy]-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid

C19H16F2I2O7S — CID 176765857

About 2-[4-[2-(4-ethenylphenoxy)ethoxy]-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid

2-[4-[2-(4-ethenylphenoxy)ethoxy]-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 176765857) has the molecular formula C19H16F2I2O7S and a molecular weight of 680.20 g/mol. Its IUPAC name is 2-[4-[2-(4-ethenylphenoxy)ethoxy]-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[2-(4-ethenylphenoxy)ethoxy]-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid
• PubChem CID: 176765857
• Molecular Formula: C19H16F2I2O7S
• Molecular Weight: 680.20 g/mol
• Exact Mass: 679.87
• IUPAC Name: 2-[4-[2-(4-ethenylphenoxy)ethoxy]-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid
• SMILES: C=Cc1ccc(OCCOc2c(I)cc(C(=O)OCC(F)(F)S(=O)(=O)O)cc2I)cc1
• InChI: InChI=1S/C19H16F2I2O7S/c1-2-12-3-5-14(6-4-12)28-7-8-29-17-15(22)9-13(10-16(17)23)18(24)30-11-19(20,21)31(25,26)27/h2-6,9-10H,1,7-8,11H2,(H,25,26,27)
• InChIKey: TWNLQUCWAKPINI-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.20
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-ethenylphenoxy)ethoxy]-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid?

The IUPAC name of 2-[4-[2-(4-ethenylphenoxy)ethoxy]-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid (CID 176765857) is 2-[4-[2-(4-ethenylphenoxy)ethoxy]-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid.

What is the SMILES notation for 2-[4-[2-(4-ethenylphenoxy)ethoxy]-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid?

The canonical SMILES for 2-[4-[2-(4-ethenylphenoxy)ethoxy]-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid is C=Cc1ccc(OCCOc2c(I)cc(C(=O)OCC(F)(F)S(=O)(=O)O)cc2I)cc1.

What is the InChIKey of 2-[4-[2-(4-ethenylphenoxy)ethoxy]-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid?

The InChIKey is TWNLQUCWAKPINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2I2O7S/c1-2-12-3-5-14(6-4-12)28-7-8-29-17-15(22)9-13(10-16(17)23)18(24)30-11-19(20,21)31(25,26)27/h2-6,9-10H,1,7-8,11H2,(H,25,26,27).

What are the key properties of 2-[4-[2-(4-ethenylphenoxy)ethoxy]-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid?

2-[4-[2-(4-ethenylphenoxy)ethoxy]-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 680.20 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(4-ethenylphenoxy)ethoxy]-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 176765857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).