(4-ethoxycarbonylphenyl)iodonio-(trifluoromethylsulfonyl)azanide

C10H9F3INO4S — CID 177437384

IUPAC(4-ethoxycarbonylphenyl)iodonio-(trifluoromethylsulfonyl)azanide
SMILESCCOC(=O)c1ccc([I+][N-]S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H9F3INO4S/c1-2-19-9(16)7-3-5-8(6-4-7)14-15-20(17,18)10(11,12)13/h3-6H,2H2,1H3
InChIKeyMLXNAYWAFKBZPA-UHFFFAOYSA-N
MW423.15 g/mol
LogP-0.74
Rot. Bonds5

About (4-ethoxycarbonylphenyl)iodonio-(trifluoromethylsulfonyl)azanide

(4-ethoxycarbonylphenyl)iodonio-(trifluoromethylsulfonyl)azanide (PubChem CID 177437384) has the molecular formula C10H9F3INO4S and a molecular weight of 423.15 g/mol. Its IUPAC name is (4-ethoxycarbonylphenyl)iodonio-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name(4-ethoxycarbonylphenyl)iodonio-(trifluoromethylsulfonyl)azanide
PubChem CID177437384
Molecular FormulaC10H9F3INO4S
Molecular Weight423.15 g/mol
Exact Mass422.92
IUPAC Name(4-ethoxycarbonylphenyl)iodonio-(trifluoromethylsulfonyl)azanide
SMILESCCOC(=O)c1ccc([I+][N-]S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H9F3INO4S/c1-2-19-9(16)7-3-5-8(6-4-7)14-15-20(17,18)10(11,12)13/h3-6H,2H2,1H3
InChIKeyMLXNAYWAFKBZPA-UHFFFAOYSA-N
XLogP-0.74
TPSA74.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.15
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-ethoxycarbonylphenyl)iodonio-(trifluoromethylsulfonyl)azanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonylphenyl)iodonio-(trifluoromethylsulfonyl)azanide?
The IUPAC name of (4-ethoxycarbonylphenyl)iodonio-(trifluoromethylsulfonyl)azanide (CID 177437384) is (4-ethoxycarbonylphenyl)iodonio-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for (4-ethoxycarbonylphenyl)iodonio-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for (4-ethoxycarbonylphenyl)iodonio-(trifluoromethylsulfonyl)azanide is CCOC(=O)c1ccc([I+][N-]S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of (4-ethoxycarbonylphenyl)iodonio-(trifluoromethylsulfonyl)azanide?
The InChIKey is MLXNAYWAFKBZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3INO4S/c1-2-19-9(16)7-3-5-8(6-4-7)14-15-20(17,18)10(11,12)13/h3-6H,2H2,1H3.
What are the key properties of (4-ethoxycarbonylphenyl)iodonio-(trifluoromethylsulfonyl)azanide?
(4-ethoxycarbonylphenyl)iodonio-(trifluoromethylsulfonyl)azanide has a molecular weight of 423.15 g/mol, XLogP of -0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonylphenyl)iodonio-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 177437384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).