1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid

C15H18F2INO7S — CID 164728165

About 1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid

1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid (PubChem CID 164728165) has the molecular formula C15H18F2INO7S and a molecular weight of 521.28 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid
• PubChem CID: 164728165
• Molecular Formula: C15H18F2INO7S
• Molecular Weight: 521.28 g/mol
• Exact Mass: 520.98
• IUPAC Name: 1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid
• SMILES: CN(C(=O)OC(C)(C)C)c1ccc(C(=O)OCC(F)(F)S(=O)(=O)O)cc1I
• InChI: InChI=1S/C15H18F2INO7S/c1-14(2,3)26-13(21)19(4)11-6-5-9(7-10(11)18)12(20)25-8-15(16,17)27(22,23)24/h5-7H,8H2,1-4H3,(H,22,23,24)
• InChIKey: DUFNCWHUZNBMRZ-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.28
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid?

The IUPAC name of 1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid (CID 164728165) is 1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid?

The canonical SMILES for 1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid is CN(C(=O)OC(C)(C)C)c1ccc(C(=O)OCC(F)(F)S(=O)(=O)O)cc1I.

What is the InChIKey of 1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid?

The InChIKey is DUFNCWHUZNBMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2INO7S/c1-14(2,3)26-13(21)19(4)11-6-5-9(7-10(11)18)12(20)25-8-15(16,17)27(22,23)24/h5-7H,8H2,1-4H3,(H,22,23,24).

What are the key properties of 1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid?

1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid has a molecular weight of 521.28 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid is sourced from PubChem (CID 164728165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).