3-bromo-4-ethoxybenzene-1-sulfonyl chloride

• ChemBase ID: 238038
• Molecular Formular: C8H8BrClO3S
• Molecular Mass: 299.56932
• Monoisotopic Mass: 297.9066048
• SMILES: S(=O)(=O)(c1cc(c(cc1)OCC)Br)Cl
• Canonical SMILES: CCOc1ccc(cc1Br)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8BrClO3S/c1-2-13-8-4-3-6(5-7(8)9)14(10,11)12/h3-5H,2H2,1H3
• InChIKey: FKYSPRCRSDOCJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-ethoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-bromo-4-ethoxybenzenesulfonyl chloride
• Synonyms: 3-bromo-4-ethoxybenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD11104760
• PubChem SID: 164293948
• PubChem CID: 43154920

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: 23.775583 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.391

Product Information

• Purity: 95%