methyl 2-(4-bromobenzenesulfonyl)acetate

• ChemBase ID: 264256
• Molecular Formular: C9H9BrO4S
• Molecular Mass: 293.13436
• Monoisotopic Mass: 291.94049177
• SMILES: S(=O)(=O)(CC(=O)OC)c1ccc(cc1)Br
• Canonical SMILES: COC(=O)CS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C9H9BrO4S/c1-14-9(11)6-15(12,13)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3
• InChIKey: CNEVNTZDQZVZGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11642539
• PubChem SID: 164320166
• PubChem CID: 593405

CALCULATED PROPERTIES

• Acid pKa: 12.504451
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6627519
• LogD (pH = 7.4): 1.6627486
• Log P: 1.662752
• Molar Refractivity: 58.2891 cm^3
• Polarizability: 23.775587 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 1.607

Product Information

• Purity: 95%