1-(2-bromoethoxy)-4-methanesulfonylbenzene

• ChemBase ID: 277728
• Molecular Formular: C9H11BrO3S
• Molecular Mass: 279.15084
• Monoisotopic Mass: 277.96122721
• SMILES: S(=O)(=O)(c1ccc(cc1)OCCBr)C
• Canonical SMILES: BrCCOc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C9H11BrO3S/c1-14(11,12)9-4-2-8(3-5-9)13-7-6-10/h2-5H,6-7H2,1H3
• InChIKey: VELQWDGGOAIBKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethoxy)-4-methanesulfonylbenzene
• IUPAC Traditional name: 1-(2-bromoethoxy)-4-methanesulfonylbenzene
• Synonyms: 1-(2-bromoethoxy)-4-methanesulfonylbenzene

Database IDs

• MDL Number: MFCD12066164
• PubChem SID: 164333638
• PubChem CID: 43806954

CALCULATED PROPERTIES

• Acid pKa: 19.725588
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5058682
• LogD (pH = 7.4): 1.5058682
• Log P: 1.5058682
• Molar Refractivity: 58.8516 cm^3
• Polarizability: 23.490482 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 1.579

Product Information

• Purity: 95%