2,4,6-trichlorophenyl 4-bromobenzene-1-sulfonate

• ChemBase ID: 44667
• Molecular Formular: C12H6BrCl3O3S
• Molecular Mass: 416.50224
• Monoisotopic Mass: 413.82866009
• SMILES: S(=O)(=O)(Oc1c(cc(cc1Cl)Cl)Cl)c1ccc(cc1)Br
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Cl)OS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C12H6BrCl3O3S/c13-7-1-3-9(4-2-7)20(17,18)19-12-10(15)5-8(14)6-11(12)16/h1-6H
• InChIKey: RSAMVTVHHLCMEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichlorophenyl 4-bromobenzene-1-sulfonate
• IUPAC Traditional name: 2,4,6-trichlorophenyl 4-bromobenzenesulfonate
• Synonyms: 2,4,6-Trichlorophenyl 4-bromobenzenesulfonate

Database IDs

• MDL Number: MFCD12498722
• PubChem SID: 162049430
• PubChem CID: 16069723

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7709584
• LogD (pH = 7.4): 5.7709584
• Log P: 5.7709584
• Molar Refractivity: 82.9776 cm^3
• Polarizability: 33.508194 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 112 - 114 °C; 112-114°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%