Triclabendazole sulfoxide

The CAS register number of Triclabendazole sulfoxide is 100648-13-3. It also can be called as 1H-Benzimidazole, 5-chloro-6-(2,3-dichlorophenoxy)-2-(methylsulfinyl)- and the IUPAC name about this chemical is 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfinyl-1H-benzimidazole. The molecular formula about this chemical is C₁₄H₉Cl₃N₂O₂S and molecular weight is 375.66.

Physical properties about Triclabendazole sulfoxide are: (1)ACD/LogP: 4.12; (2)ACD/LogD (pH 5.5): 4.08; (3)ACD/LogD (pH 7.4): 3.24; (4)ACD/BCF (pH 5.5): 731.91; (5)ACD/BCF (pH 7.4): 103.8; (6)ACD/KOC (pH 5.5): 3813.43; (7)ACD/KOC (pH 7.4): 540.85; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 63.33Ų; (12)Index of Refraction: 1.749; (13)Molar Refractivity: 90.46 cm³; (14)Molar Volume: 222.1 cm³; (15)Polarizability: 35.86x10^-24cm³; (16)Surface Tension: 89 dyne/cm; (17)Enthalpy of Vaporization: 82.7 kJ/mol; (18)Boiling Point: 547.6 °C at 760 mmHg; (19)Vapour Pressure: 4.81E-12 mmHg at 25°C.

Preparation: this chemical can be prepared by 5-chloro-6-(2,3-dichloro-phenoxy)-2-methylsulfanyl-1H-benzoimidazole. This reaction will need reagent m-chloroperoxybenzoic acid and solvent CH₂Cl₂. The reaction time is 1 hours with reaction temperature of 10 °C. The yield is about 95%.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc3cccc(Oc2c(Cl)cc1c(nc(n1)S(=O)C)c2)c3Cl
(2)InChI: InChI=1/C14H9Cl3N2O2S/c1-22(20)14-18-9-5-8(16)12(6-10(9)19-14)21-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)
(3)InChIKey: GABQPFWIQFRJSE-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C14H9Cl3N2O2S/c1-22(20)14-18-9-5-8(16)12(6-10(9)19-14)21-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)
(5)Std. InChIKey: GABQPFWIQFRJSE-UHFFFAOYSA-N