4-bromobenzene-1-sulfonic acid

• ChemBase ID: 87180
• Molecular Formular: C6H5BrO3S
• Molecular Mass: 237.0711
• Monoisotopic Mass: 235.91427702
• SMILES: Brc1ccc(cc1)S(=O)(=O)O
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C6H5BrO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)
• InChIKey: PXACTUVBBMDKRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromobenzene-1-sulfonic acid
• IUPAC Traditional name: 4-bromobenzenesulfonic acid
• Synonyms: 4-Bromobenzenesulphonic acid 98%

Database IDs

• CAS Number: 79326-93-5
• MDL Number: MFCD04972106
• PubChem SID: 162074296
• PubChem CID: 78717

CALCULATED PROPERTIES

• Acid pKa: -2.8538105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45349318
• LogD (pH = 7.4): -0.45349362
• Log P: 1.9229052
• Molar Refractivity: 44.3033 cm^3
• Polarizability: 17.968899 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true