2-iodo-4-(trifluoromethylsulfonylcarbamoyl)benzenesulfonic acid

C₈H₅F₃INO₆S₂ — CID 176750969

About 2-iodo-4-(trifluoromethylsulfonylcarbamoyl)benzenesulfonic acid

2-iodo-4-(trifluoromethylsulfonylcarbamoyl)benzenesulfonic acid (PubChem CID 176750969) has the molecular formula C₈H₅F₃INO₆S₂ and a molecular weight of 459.16 g/mol. Its IUPAC name is 2-iodo-4-(trifluoromethylsulfonylcarbamoyl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-iodo-4-(trifluoromethylsulfonylcarbamoyl)benzenesulfonic acid
• PubChem CID: 176750969
• Molecular Formula: C₈H₅F₃INO₆S₂
• Molecular Weight: 459.16 g/mol
• Exact Mass: 458.86
• IUPAC Name: 2-iodo-4-(trifluoromethylsulfonylcarbamoyl)benzenesulfonic acid
• SMILES: O=C(NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)O)c(I)c1
• InChI: InChI=1S/C8H5F3INO6S2/c9-8(10,11)21(18,19)13-7(14)4-1-2-6(5(12)3-4)20(15,16)17/h1-3H,(H,13,14)(H,15,16,17)
• InChIKey: MKOKHBBALKPWMZ-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 117.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.16
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-iodo-4-(trifluoromethylsulfonylcarbamoyl)benzenesulfonic acid?

The IUPAC name of 2-iodo-4-(trifluoromethylsulfonylcarbamoyl)benzenesulfonic acid (CID 176750969) is 2-iodo-4-(trifluoromethylsulfonylcarbamoyl)benzenesulfonic acid.

What is the SMILES notation for 2-iodo-4-(trifluoromethylsulfonylcarbamoyl)benzenesulfonic acid?

The canonical SMILES for 2-iodo-4-(trifluoromethylsulfonylcarbamoyl)benzenesulfonic acid is O=C(NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)O)c(I)c1.

What is the InChIKey of 2-iodo-4-(trifluoromethylsulfonylcarbamoyl)benzenesulfonic acid?

The InChIKey is MKOKHBBALKPWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3INO6S2/c9-8(10,11)21(18,19)13-7(14)4-1-2-6(5(12)3-4)20(15,16)17/h1-3H,(H,13,14)(H,15,16,17).

What are the key properties of 2-iodo-4-(trifluoromethylsulfonylcarbamoyl)benzenesulfonic acid?

2-iodo-4-(trifluoromethylsulfonylcarbamoyl)benzenesulfonic acid has a molecular weight of 459.16 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodo-4-(trifluoromethylsulfonylcarbamoyl)benzenesulfonic acid is sourced from PubChem (CID 176750969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176750969 — identifiers, structure, computed properties (public domain)

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