5-chloro-6-(2,3-dichlorophenoxy)-2-methanesulfonyl-1H-1,3-benzodiazole

• ChemBase ID: 157711
• Molecular Formular: C14H9Cl3N2O3S
• Molecular Mass: 391.65686
• Monoisotopic Mass: 389.9399462
• SMILES: CS(=O)(=O)c1[nH]c2cc(c(cc2n1)Cl)Oc1cccc(c1Cl)Cl
• Canonical SMILES: Clc1cc2nc([nH]c2cc1Oc1cccc(c1Cl)Cl)S(=O)(=O)C
• InChI: InChI=1S/C14H9Cl3N2O3S/c1-23(20,21)14-18-9-5-8(16)12(6-10(9)19-14)22-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)
• InChIKey: ZEIHWBIRYIXBSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-(2,3-dichlorophenoxy)-2-methanesulfonyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-6-(2,3-dichlorophenoxy)-2-methanesulfonyl-1H-1,3-benzodiazole
• Synonyms: 5-Chloro-6-(2,3-dichlorophenoxy)-2-(methylsulfonyl)-1H-benzimidazole; Triclabendazole sulfone

Database IDs

• CAS Number: 106791-37-1
• Beilstein Number: 18516857
• PubChem SID: 162251848
• PubChem CID: 10340439

CALCULATED PROPERTIES

• Acid pKa: 6.2051826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.028699
• LogD (pH = 7.4): 3.340018
• Log P: 4.0964837
• Molar Refractivity: 89.1006 cm^3
• Polarizability: 36.75394 Å^3
• Polar Surface Area: 72.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C14H9Cl3N2O3S

DETAILS

Sigma Aldrich - 35389

Legal Information
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