1-(2-bromoethoxy)-3-methanesulfonylbenzene

• ChemBase ID: 277349
• Molecular Formular: C9H11BrO3S
• Molecular Mass: 279.15084
• Monoisotopic Mass: 277.96122721
• SMILES: S(=O)(=O)(c1cc(OCCBr)ccc1)C
• Canonical SMILES: BrCCOc1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C9H11BrO3S/c1-14(11,12)9-4-2-3-8(7-9)13-6-5-10/h2-4,7H,5-6H2,1H3
• InChIKey: XASPJOZLITVABW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethoxy)-3-methanesulfonylbenzene
• IUPAC Traditional name: 1-(2-bromoethoxy)-3-methanesulfonylbenzene
• Synonyms: 1-(2-bromoethoxy)-3-methanesulfonylbenzene

Database IDs

• MDL Number: MFCD12066170
• PubChem SID: 164333259
• PubChem CID: 43806960

CALCULATED PROPERTIES

• Acid pKa: 19.678108
• 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: 23.491014 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.579

Product Information

• Purity: 95%