2,4-dichloro-6-(3,5-dichloro-2-hydroxybenzenesulfinyl)phenol

• ChemBase ID: 132720
• Molecular Formular: C12H6Cl4O3S
• Molecular Mass: 372.05124
• Monoisotopic Mass: 369.87917577
• SMILES: c1c(cc(c(c1S(=O)c1cc(cc(c1O)Cl)Cl)O)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(c(c1)S(=O)c1cc(Cl)cc(c1O)Cl)O
• InChI: InChI=1S/C12H6Cl4O3S/c13-5-1-7(15)11(17)9(3-5)20(19)10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
• InChIKey: RPAJWWXZIQJVJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-(3,5-dichloro-2-hydroxybenzenesulfinyl)phenol
• IUPAC Traditional name: bithionoloxide
• Synonyms: Bithionol sulfoxide; 2,2′-Sulfinyl-bis(4,6-dichlorophenol)

Database IDs

• CAS Number: 844-26-8
• EC Number: 212-679-2
• MDL Number: MFCD00056677
• PubChem SID: 162226997; 24899783
• PubChem CID: 68939

CALCULATED PROPERTIES

• Acid pKa: 5.930293
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.751379
• LogD (pH = 7.4): 3.6432076
• Log P: 5.896901
• Molar Refractivity: 83.2948 cm^3
• Polarizability: 32.623516 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: SM8800000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter