2-(4-bromobenzenesulfonyl)acetic acid

• ChemBase ID: 264251
• Molecular Formular: C8H7BrO4S
• Molecular Mass: 279.10778
• Monoisotopic Mass: 277.9248417
• SMILES: S(=O)(=O)(CC(=O)O)c1ccc(cc1)Br
• Canonical SMILES: OC(=O)CS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C8H7BrO4S/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: WPKAKCLFPYNNLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06208512
• PubChem SID: 164320161
• PubChem CID: 7744990

CALCULATED PROPERTIES

• Acid pKa: 2.2772717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5319339
• LogD (pH = 7.4): -2.0016723
• Log P: 1.516858
• Molar Refractivity: 53.52 cm^3
• Polarizability: 21.755754 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.434

Product Information

• Purity: 95%