2-(4-bromobenzenesulfonyl)-2-methylpropanoic acid

• ChemBase ID: 268098
• Molecular Formular: C10H11BrO4S
• Molecular Mass: 307.16094
• Monoisotopic Mass: 305.95614183
• SMILES: S(=O)(=O)(C(C(=O)O)(C)C)c1ccc(cc1)Br
• Canonical SMILES: OC(=O)C(S(=O)(=O)c1ccc(cc1)Br)(C)C
• InChI: InChI=1S/C10H11BrO4S/c1-10(2,9(12)13)16(14,15)8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
• InChIKey: RSQKRUYZPIALKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12816688
• PubChem SID: 164324008
• PubChem CID: 47003218

CALCULATED PROPERTIES

• Acid pKa: 2.47502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38874477
• LogD (pH = 7.4): -0.99395776
• Log P: 2.518388
• Molar Refractivity: 62.7272 cm^3
• Polarizability: 25.349745 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 2.052

Product Information

• Purity: 95%