2-(3-bromobenzenesulfonyl)acetic acid

• ChemBase ID: 258126
• Molecular Formular: C8H7BrO4S
• Molecular Mass: 279.10778
• Monoisotopic Mass: 277.9248417
• SMILES: S(=O)(=O)(CC(=O)O)c1cc(Br)ccc1
• Canonical SMILES: OC(=O)CS(=O)(=O)c1cccc(c1)Br
• InChI: InChI=1S/C8H7BrO4S/c9-6-2-1-3-7(4-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: PXONNCWYTKBDGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromobenzenesulfonyl)acetic acid
• IUPAC Traditional name: (3-bromobenzenesulfonyl)acetic acid
• Synonyms: [(3-bromophenyl)sulfonyl]acetic acid

Database IDs

• MDL Number: MFCD09040612
• PubChem SID: 164314036
• PubChem CID: 13165678

CALCULATED PROPERTIES

• Acid pKa: 2.2608001
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5428839
• LogD (pH = 7.4): -2.0020745
• Log P: 1.516858
• Molar Refractivity: 53.52 cm^3
• Polarizability: 21.756014 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.434

Product Information

• Purity: 95%