4-(2-bromoethoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 247085
• Molecular Formular: C8H8BrClO3S
• Molecular Mass: 299.56932
• Monoisotopic Mass: 297.9066048
• SMILES: S(=O)(=O)(c1ccc(cc1)OCCBr)Cl
• Canonical SMILES: BrCCOc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8BrClO3S/c9-5-6-13-7-1-3-8(4-2-7)14(10,11)12/h1-4H,5-6H2
• InChIKey: WAEDOYKLSKTBMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoethoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(2-bromoethoxy)benzenesulfonyl chloride
• Synonyms: 4-(2-bromoethoxy)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09741235
• PubChem SID: 164302995
• PubChem CID: 16794409

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6118627
• LogD (pH = 7.4): 2.6118627
• Log P: 2.6118627
• Molar Refractivity: 59.0422 cm^3
• Polarizability: 23.681774 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 0.821

Product Information

• Purity: 95%