(E)-(2,4,6-trichlorophenyl 2-phenylethene-1-sulfonate)

• ChemBase ID: 44683
• Molecular Formular: C14H9Cl3O3S
• Molecular Mass: 363.64346
• Monoisotopic Mass: 361.93379819
• SMILES: S(=O)(=O)(Oc1c(cc(cc1Cl)Cl)Cl)/C=C/c1ccccc1
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Cl)OS(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C14H9Cl3O3S/c15-11-8-12(16)14(13(17)9-11)20-21(18,19)7-6-10-4-2-1-3-5-10/h1-9H/b7-6+
• InChIKey: MZOFHFZEKXZVQK-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-(2,4,6-trichlorophenyl 2-phenylethene-1-sulfonate)
• IUPAC Traditional name: (E)-(2,4,6-trichlorophenyl 2-phenylethenesulfonate)
• Synonyms: 2,4,6-Trichlorophenyl 2-phenyl-1-ethylenesulfonate

Database IDs

• MDL Number: MFCD00988346
• PubChem SID: 162049446
• PubChem CID: 5975420

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2231665
• LogD (pH = 7.4): 5.2231665
• Log P: 5.2231665
• Molar Refractivity: 85.1313 cm^3
• Polarizability: 34.034615 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 141 - 142 °C; 141-142°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%