ethyl 2-(4-bromobenzenesulfonyl)acetate

• ChemBase ID: 284467
• Molecular Formular: C10H11BrO4S
• Molecular Mass: 307.16094
• Monoisotopic Mass: 305.95614183
• SMILES: S(=O)(=O)(CC(=O)OCC)c1ccc(cc1)Br
• Canonical SMILES: CCOC(=O)CS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C10H11BrO4S/c1-2-15-10(12)7-16(13,14)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3
• InChIKey: BHWNAYXWMDZNMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-bromobenzenesulfonyl)acetate
• IUPAC Traditional name: ethyl 2-(4-bromobenzenesulfonyl)acetate
• Synonyms: ethyl 2-[(4-bromobenzene)sulfonyl]acetate

Database IDs

• MDL Number: MFCD11642538
• PubChem SID: 180669998
• PubChem CID: 13628773

CALCULATED PROPERTIES

• Acid pKa: 12.351313
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0195599
• LogD (pH = 7.4): 2.019555
• Log P: 2.0195599
• Molar Refractivity: 63.0377 cm^3
• Polarizability: 25.577711 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 2.136

Product Information

• Purity: 95%