2,4,6-trichlorophenyl 5-bromo-2-methoxybenzene-1-sulfonate

• ChemBase ID: 44680
• Molecular Formular: C13H8BrCl3O4S
• Molecular Mass: 446.52822
• Monoisotopic Mass: 443.83922478
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Br)Oc1c(cc(cc1Cl)Cl)Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Oc1c(Cl)cc(cc1Cl)Cl)Br
• InChI: InChI=1S/C13H8BrCl3O4S/c1-20-11-3-2-7(14)4-12(11)22(18,19)21-13-9(16)5-8(15)6-10(13)17/h2-6H,1H3
• InChIKey: CORSCAJPNHYPIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichlorophenyl 5-bromo-2-methoxybenzene-1-sulfonate
• IUPAC Traditional name: 2,4,6-trichlorophenyl 5-bromo-2-methoxybenzenesulfonate
• Synonyms: 2,4,6-Trichlorophenyl 5-bromo-2-methoxybenzenesulfonate

Database IDs

• MDL Number: MFCD12498733
• PubChem SID: 162049443
• PubChem CID: 45588446

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.613287
• LogD (pH = 7.4): 5.613287
• Log P: 5.613287
• Molar Refractivity: 89.4408 cm^3
• Polarizability: 36.075466 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• 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%