2-(benzylsulfanyl)-4-chlorobenzoyl chloride

• ChemBase ID: 161965
• Molecular Formular: C14H10Cl2OS
• Molecular Mass: 297.1996
• Monoisotopic Mass: 295.9829413
• SMILES: c1cc(cc(c1C(=O)Cl)SCc1ccccc1)Cl
• Canonical SMILES: Clc1ccc(c(c1)SCc1ccccc1)C(=O)Cl
• InChI: InChI=1S/C14H10Cl2OS/c15-11-6-7-12(14(16)17)13(8-11)18-9-10-4-2-1-3-5-10/h1-8H,9H2
• InChIKey: UCLDCZQCSWJORK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)-4-chlorobenzoyl chloride
• IUPAC Traditional name: 2-(benzylsulfanyl)-4-chlorobenzoyl chloride
• Synonyms: 2-(Benzylthio)-4-chlorobenzoyl Chloride; 4-Chloro-2-[(phenylmethyl)thio]benzoyl Chloride; 2-(Benzylthio)-4-chlorobenzoic Acid Chloride

Database IDs

• CAS Number: 40183-55-9
• PubChem SID: 162256100
• PubChem CID: 10542003

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.017115
• LogD (pH = 7.4): 5.017115
• Log P: 5.017115
• Molar Refractivity: 79.3982 cm^3
• Polarizability: 30.428894 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Pale Yellow Solid

REFERENCES

• Hrib, N., et al.: J. Med. Chem., 39, 4044 (1996)