(1R)-2-bromo-1-(4-methanesulfonylphenyl)ethan-1-ol

• ChemBase ID: 264173
• Molecular Formular: C9H11BrO3S
• Molecular Mass: 279.15084
• Monoisotopic Mass: 277.96122721
• SMILES: S(=O)(=O)(c1ccc(cc1)[C@@H](O)CBr)C
• Canonical SMILES: BrC[C@@H](c1ccc(cc1)S(=O)(=O)C)O
• InChI: InChI=1S/C9H11BrO3S/c1-14(12,13)8-4-2-7(3-5-8)9(11)6-10/h2-5,9,11H,6H2,1H3/t9-/m0/s1
• InChIKey: SDDHFFNZCDQTFW-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-2-bromo-1-(4-methanesulfonylphenyl)ethan-1-ol
• IUPAC Traditional name: (1R)-2-bromo-1-(4-methanesulfonylphenyl)ethanol
• Synonyms: (1R)-2-bromo-1-(4-methanesulfonylphenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD09863635
• PubChem SID: 164320083
• PubChem CID: 25324279

CALCULATED PROPERTIES

• Acid pKa: 13.516998
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.95595676
• LogD (pH = 7.4): 0.95595646
• Log P: 0.95595676
• Molar Refractivity: 58.8745 cm^3
• Polarizability: 23.43428 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.025

Product Information

• Purity: 95%