methyl 2-(4-bromobenzenesulfinyl)acetate

• ChemBase ID: 285045
• Molecular Formular: C9H9BrO3S
• Molecular Mass: 277.13496
• Monoisotopic Mass: 275.94557715
• SMILES: S(=O)(CC(=O)OC)c1ccc(cc1)Br
• Canonical SMILES: COC(=O)CS(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C9H9BrO3S/c1-13-9(11)6-14(12)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3
• InChIKey: OZUSHMCEQAEEJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14613185
• PubChem SID: 180670576
• PubChem CID: 56828944

CALCULATED PROPERTIES

• Acid pKa: 13.749251
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5558581
• LogD (pH = 7.4): 1.5558579
• Log P: 1.5558581
• Molar Refractivity: 58.8127 cm^3
• Polarizability: 23.137371 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.655

Product Information

• Purity: 95%