sodium 5-chloro-2-(2,4-dichlorophenoxy)phenyl sulfate

• ChemBase ID: 178978
• Molecular Formular: C12H6Cl3NaO5S
• Molecular Mass: 391.58681
• Monoisotopic Mass: 389.88992161
• SMILES: c1c(ccc(c1Cl)Oc1ccc(cc1OS(=O)(=O)[O-])Cl)Cl.[Na+]
• Canonical SMILES: Clc1ccc(c(c1)Cl)Oc1ccc(cc1OS(=O)(=O)[O-])Cl.[Na+]
• InChI: InChI=1S/C12H7Cl3O5S.Na/c13-7-1-3-10(9(15)5-7)19-11-4-2-8(14)6-12(11)20-21(16,17)18;/h1-6H,(H,16,17,18);/q;+1/p-1
• InChIKey: RIOAPGGJJKGTHL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-chloro-2-(2,4-dichlorophenoxy)phenyl sulfate
• IUPAC Traditional name: sodium 5-chloro-2-(2,4-dichlorophenoxy)phenyl sulfate
• Synonyms: 5-Chloro-2-(2,4-dichlorophenoxy)phenol Hydrogen Sulfate Sodium Salt; Triclosan O-Sulfate Sodium Salt

Database IDs

• CAS Number: 68508-18-9
• PubChem SID: 164234888
• PubChem CID: 67606151

CALCULATED PROPERTIES

• Acid pKa: -3.0676844
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.13039
• LogD (pH = 7.4): 2.1303895
• Log P: 4.5067883
• Molar Refractivity: 77.5642 cm^3
• Polarizability: 31.735191 Å^3
• Polar Surface Area: 75.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T774265

Triclosan O-Sulfate is a metabolite of the bacteriostat, Triclosan (T774250).

REFERENCES

• Wu, J. et al.: Sepu, 27, 724 (2009)