3-bromo-5-chloro-2-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 254371
• Molecular Formular: C7H5BrCl2O3S
• Molecular Mass: 319.9878
• Monoisotopic Mass: 317.85198238
• SMILES: S(=O)(=O)(c1c(c(cc(c1)Cl)Br)OC)Cl
• Canonical SMILES: COc1c(Br)cc(cc1S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C7H5BrCl2O3S/c1-13-7-5(8)2-4(9)3-6(7)14(10,11)12/h2-3H,1H3
• InChIKey: WFEMSAFZOIOVAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-chloro-2-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-bromo-5-chloro-2-methoxybenzenesulfonyl chloride
• Synonyms: 3-bromo-5-chloro-2-methoxybenzenesulfonyl chloride

Database IDs

• MDL Number: MFCD08444540
• PubChem SID: 164310281
• PubChem CID: 16228027

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1346748
• LogD (pH = 7.4): 3.1346748
• Log P: 3.1346748
• Molar Refractivity: 59.143 cm^3
• Polarizability: 23.982769 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 1.624

Product Information

• Purity: 95%