2-bromo-6-[(3-bromo-5-chloro-2-hydroxyphenyl)sulfanyl]-4-chlorophenol

• ChemBase ID: 179787
• Molecular Formular: C12H6Br2Cl2O2S
• Molecular Mass: 444.95384
• Monoisotopic Mass: 441.78322979
• SMILES: c1(Sc2c(c(cc(c2)Cl)Br)O)c(c(cc(c1)Cl)Br)O
• Canonical SMILES: Clc1cc(Sc2cc(Cl)cc(c2O)Br)c(c(c1)Br)O
• InChI: InChI=1S/C12H6Br2Cl2O2S/c13-7-1-5(15)3-9(11(7)17)19-10-4-6(16)2-8(14)12(10)18/h1-4,17-18H
• InChIKey: GAKNPUYHWSZTIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-[(3-bromo-5-chloro-2-hydroxyphenyl)sulfanyl]-4-chlorophenol
• IUPAC Traditional name: 2-bromo-6-[(3-bromo-5-chloro-2-hydroxyphenyl)sulfanyl]-4-chlorophenol
• Synonyms: Galosfen

Database IDs

• CAS Number: 3161-15-7
• PubChem SID: 164235697
• PubChem CID: 1965840

CALCULATED PROPERTIES

• Acid pKa: 5.01979
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.706044
• LogD (pH = 7.4): 4.3559165
• Log P: 6.3004594
• Molar Refractivity: 87.5591 cm^3
• Polarizability: 33.88678 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Application(s): Anthelmintic