5-bromo-2-(2-methoxyethoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 248021
• Molecular Formular: C9H10BrClO4S
• Molecular Mass: 329.5953
• Monoisotopic Mass: 327.91716948
• SMILES: S(=O)(=O)(c1cc(ccc1OCCOC)Br)Cl
• Canonical SMILES: COCCOc1ccc(cc1S(=O)(=O)Cl)Br
• InChI: InChI=1S/C9H10BrClO4S/c1-14-4-5-15-8-3-2-7(10)6-9(8)16(11,12)13/h2-3,6H,4-5H2,1H3
• InChIKey: RDEKFBRAXHKEEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(2-methoxyethoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-bromo-2-(2-methoxyethoxy)benzenesulfonyl chloride
• Synonyms: 5-bromo-2-(2-methoxyethoxy)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD16681606
• PubChem SID: 164303931
• PubChem CID: 62105487

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4836547
• LogD (pH = 7.4): 2.4836547
• Log P: 2.4836547
• Molar Refractivity: 65.3817 cm^3
• Polarizability: 26.351267 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.982

Product Information

• Purity: 95%