methyl 3-(4-bromobenzenesulfonyl)propanoate

• ChemBase ID: 264491
• Molecular Formular: C10H11BrO4S
• Molecular Mass: 307.16094
• Monoisotopic Mass: 305.95614183
• SMILES: S(=O)(=O)(c1ccc(cc1)Br)CCC(=O)OC
• Canonical SMILES: COC(=O)CCS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C10H11BrO4S/c1-15-10(12)6-7-16(13,14)9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3
• InChIKey: DKCXAMHTKGZTRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-bromobenzenesulfonyl)propanoate
• IUPAC Traditional name: methyl 3-(4-bromobenzenesulfonyl)propanoate
• Synonyms: methyl 3-[(4-bromobenzene)sulfonyl]propanoate

Database IDs

• MDL Number: MFCD00450483
• PubChem SID: 164320401
• PubChem CID: 759361

CALCULATED PROPERTIES

• Acid pKa: 17.10531
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5953863
• LogD (pH = 7.4): 1.5953863
• Log P: 1.5953863
• Molar Refractivity: 63.1545 cm^3
• Polarizability: 25.578108 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 1.919

Product Information

• Purity: 95%