4-bromo-2-methanesulfonylbenzoic acid

• ChemBase ID: 12260
• Molecular Formular: C8H7BrO4S
• Molecular Mass: 279.10778
• Monoisotopic Mass: 277.9248417
• SMILES: C(=O)(c1c(cc(cc1)Br)S(=O)(=O)C)O
• Canonical SMILES: Brc1ccc(c(c1)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C8H7BrO4S/c1-14(12,13)7-4-5(9)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: LSUJRBJIQNLQKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methanesulfonylbenzoic acid
• IUPAC Traditional name: 4-bromo-2-methanesulfonylbenzoic acid
• Synonyms: 5-Bromo-2-carboxyphenyl methyl sulphone; 4-Bromo-2-(methylsulphonyl)benzoic acid; 4-Bromo-2-(methylsulfonyl)benzoic acid

Database IDs

• CAS Number: 142994-02-3
• MDL Number: MFCD04037926
• PubChem SID: 160975567
• PubChem CID: 2761057

CALCULATED PROPERTIES

• Acid pKa: 2.2628713
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8184826
• LogD (pH = 7.4): -2.278993
• Log P: 1.2398899
• Molar Refractivity: 54.9406 cm^3
• Polarizability: 21.73391 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-202°C; 220-224°C

Safety Information

• Storage Warning: Irritant/Light Sensitive
• TSCA Listed: false