1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid

C22H21F2IO9S — CID 176755617

About 1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid

1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid (PubChem CID 176755617) has the molecular formula C22H21F2IO9S and a molecular weight of 626.37 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid
• PubChem CID: 176755617
• Molecular Formula: C22H21F2IO9S
• Molecular Weight: 626.37 g/mol
• Exact Mass: 625.99
• IUPAC Name: 1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid
• SMILES: Cc1cc(I)c(OC(=O)c2ccccc2C(=O)OC(C)(C)C)c(C(=O)OCC(F)(F)S(=O)(=O)O)c1
• InChI: InChI=1S/C22H21F2IO9S/c1-12-9-15(18(26)32-11-22(23,24)35(29,30)31)17(16(25)10-12)33-19(27)13-7-5-6-8-14(13)20(28)34-21(2,3)4/h5-10H,11H2,1-4H3,(H,29,30,31)
• InChIKey: BOJYZJZKHSBHCC-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 133.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.37
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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 1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid?

The IUPAC name of 1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid (CID 176755617) is 1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid?

The canonical SMILES for 1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid is Cc1cc(I)c(OC(=O)c2ccccc2C(=O)OC(C)(C)C)c(C(=O)OCC(F)(F)S(=O)(=O)O)c1.

What is the InChIKey of 1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid?

The InChIKey is BOJYZJZKHSBHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2IO9S/c1-12-9-15(18(26)32-11-22(23,24)35(29,30)31)17(16(25)10-12)33-19(27)13-7-5-6-8-14(13)20(28)34-21(2,3)4/h5-10H,11H2,1-4H3,(H,29,30,31).

What are the key properties of 1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid?

1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid has a molecular weight of 626.37 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid is sourced from PubChem (CID 176755617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).