2,4,6-trichlorophenyl quinoline-8-sulfonate

• ChemBase ID: 44666
• Molecular Formular: C15H8Cl3NO3S
• Molecular Mass: 388.65292
• Monoisotopic Mass: 386.92904716
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)Oc1c(cc(cc1Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Cl)OS(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C15H8Cl3NO3S/c16-10-7-11(17)15(12(18)8-10)22-23(20,21)13-5-1-3-9-4-2-6-19-14(9)13/h1-8H
• InChIKey: OHQJLFLDUIDPNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichlorophenyl quinoline-8-sulfonate
• IUPAC Traditional name: 2,4,6-trichlorophenyl quinoline-8-sulfonate
• Synonyms: 2,4,6-Trichlorophenyl 8-quinolinesulfonate

Database IDs

• MDL Number: MFCD12498721
• PubChem SID: 162049429
• PubChem CID: 45588435

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1597924
• LogD (pH = 7.4): 5.1598597
• Log P: 5.1598606
• Molar Refractivity: 89.2761 cm^3
• Polarizability: 37.066948 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 160 - 162 °C; 160-162°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%