2-(4-bromobenzenesulfonyl)ethan-1-ol

• ChemBase ID: 273788
• Molecular Formular: C8H9BrO3S
• Molecular Mass: 265.12426
• Monoisotopic Mass: 263.94557715
• SMILES: S(=O)(=O)(c1ccc(cc1)Br)CCO
• Canonical SMILES: OCCS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C8H9BrO3S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4,10H,5-6H2
• InChIKey: JEYIKZQANLPVBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromobenzenesulfonyl)ethan-1-ol
• IUPAC Traditional name: 2-(4-bromobenzenesulfonyl)ethanol
• Synonyms: 2-[(4-bromobenzene)sulfonyl]ethan-1-ol

Database IDs

• MDL Number: MFCD00622691
• PubChem SID: 164329698
• PubChem CID: 15918507

CALCULATED PROPERTIES

• Acid pKa: 14.883529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0443941
• LogD (pH = 7.4): 1.0443941
• Log P: 1.0443941
• Molar Refractivity: 53.4801 cm^3
• Polarizability: 21.72393 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 1.023

Product Information

• Purity: 95%