5-bromo-2-ethoxybenzene-1-sulfonyl chloride

• ChemBase ID: 229291
• Molecular Formular: C8H8BrClO3S
• Molecular Mass: 299.56932
• Monoisotopic Mass: 297.9066048
• SMILES: S(=O)(=O)(c1cc(ccc1OCC)Br)Cl
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)Cl)Br
• InChI: InChI=1S/C8H8BrClO3S/c1-2-13-7-4-3-6(9)5-8(7)14(10,11)12/h3-5H,2H2,1H3
• InChIKey: QVECNSRYIWTUJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-ethoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-bromo-2-ethoxybenzenesulfonyl chloride
• Synonyms: 5-Bromo-2-ethoxy-benzenesulfonyl chloride

Database IDs

• CAS Number: 379255-01-3
• MDL Number: MFCD03147321
• PubChem SID: 164285201
• PubChem CID: 3688333

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.887438
• LogD (pH = 7.4): 2.887438
• Log P: 2.887438
• Molar Refractivity: 59.0868 cm^3
• Polarizability: 23.772139 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.621

Product Information

• Purity: 95%