2-bromo-5-methanesulfonylbenzoic acid

• ChemBase ID: 269668
• Molecular Formular: C8H7BrO4S
• Molecular Mass: 279.10778
• Monoisotopic Mass: 277.9248417
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Br)C
• Canonical SMILES: OC(=O)c1cc(ccc1Br)S(=O)(=O)C
• InChI: InChI=1S/C8H7BrO4S/c1-14(12,13)5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: GBPWZXIQYSSWQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methanesulfonylbenzoic acid
• IUPAC Traditional name: 2-bromo-5-methanesulfonylbenzoic acid
• Synonyms: 2-bromo-5-methanesulfonylbenzoic acid

Database IDs

• MDL Number: MFCD11179774
• PubChem SID: 164325578
• PubChem CID: 43140625

CALCULATED PROPERTIES

• Acid pKa: 2.9440475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2734001
• LogD (pH = 7.4): -2.2409785
• Log P: 1.2398899
• Molar Refractivity: 54.9406 cm^3
• Polarizability: 21.733305 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 0.9

Product Information

• Purity: 95%