2,4,6-trichlorophenyl 1,2-dimethyl-1H-imidazole-4-sulfonate

• ChemBase ID: 44679
• Molecular Formular: C11H9Cl3N2O3S
• Molecular Mass: 355.62476
• Monoisotopic Mass: 353.9399462
• SMILES: c1(S(=O)(=O)Oc2c(cc(cc2Cl)Cl)Cl)nc(n(c1)C)C
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Cl)OS(=O)(=O)c1cn(c(n1)C)C
• InChI: InChI=1S/C11H9Cl3N2O3S/c1-6-15-10(5-16(6)2)20(17,18)19-11-8(13)3-7(12)4-9(11)14/h3-5H,1-2H3
• InChIKey: DOPFADAEPXCGCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichlorophenyl 1,2-dimethyl-1H-imidazole-4-sulfonate
• IUPAC Traditional name: 2,4,6-trichlorophenyl 1,2-dimethylimidazole-4-sulfonate
• Synonyms: 2,4,6-Trichlorophenyl 1,2-dimethyl-1H-imidazole-4-sulfonate

Database IDs

• MDL Number: MFCD12498732
• PubChem SID: 162049442
• PubChem CID: 45588445

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8234725
• LogD (pH = 7.4): 3.8249156
• Log P: 3.824934
• Molar Refractivity: 77.9605 cm^3
• Polarizability: 31.006891 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148 °C; 146-148°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%