1-bromo-4-(2-methanesulfonylethoxy)benzene

• ChemBase ID: 247361
• Molecular Formular: C9H11BrO3S
• Molecular Mass: 279.15084
• Monoisotopic Mass: 277.96122721
• SMILES: S(=O)(=O)(CCOc1ccc(Br)cc1)C
• Canonical SMILES: Brc1ccc(cc1)OCCS(=O)(=O)C
• InChI: InChI=1S/C9H11BrO3S/c1-14(11,12)7-6-13-9-4-2-8(10)3-5-9/h2-5H,6-7H2,1H3
• InChIKey: FNJNFFAPVJBJFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(2-methanesulfonylethoxy)benzene
• IUPAC Traditional name: 1-bromo-4-(2-methanesulfonylethoxy)benzene
• Synonyms: 1-bromo-4-(2-methanesulfonylethoxy)benzene

Database IDs

• MDL Number: MFCD12798694
• PubChem SID: 164303271
• PubChem CID: 60768285

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2640197
• LogD (pH = 7.4): 1.2640197
• Log P: 1.2640197
• Molar Refractivity: 58.2114 cm^3
• Polarizability: 23.614817 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 1.844

Product Information

• Purity: 95%