methyl 4-(4-bromobenzenesulfonyl)butanoate

• ChemBase ID: 272273
• Molecular Formular: C11H13BrO4S
• Molecular Mass: 321.18752
• Monoisotopic Mass: 319.9717919
• SMILES: S(=O)(=O)(c1ccc(cc1)Br)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C11H13BrO4S/c1-16-11(13)3-2-8-17(14,15)10-6-4-9(12)5-7-10/h4-7H,2-3,8H2,1H3
• InChIKey: KUWMYOYBXPDNOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12410101
• PubChem SID: 164328183
• PubChem CID: 43378400

CALCULATED PROPERTIES

• Acid pKa: 19.448278
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8840475
• LogD (pH = 7.4): 1.8840475
• Log P: 1.8840475
• Molar Refractivity: 67.9095 cm^3
• Polarizability: 27.384693 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.231

Product Information

• Purity: 95%