5-bromo-6-hydroxypyridine-3-sulfonic acid

• ChemBase ID: 89032
• Molecular Formular: C5H4BrNO4S
• Molecular Mass: 254.05856
• Monoisotopic Mass: 252.90444061
• SMILES: n1cc(cc(c1O)Br)S(=O)(=O)O
• Canonical SMILES: Oc1ncc(cc1Br)S(=O)(=O)O
• InChI: InChI=1S/C5H4BrNO4S/c6-4-1-3(12(9,10)11)2-7-5(4)8/h1-2H,(H,7,8)(H,9,10,11)
• InChIKey: RBFZXKAASNHOGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-hydroxypyridine-3-sulfonic acid
• IUPAC Traditional name: 5-bromo-6-hydroxypyridine-3-sulfonic acid
• Synonyms: 5-Bromo-6-hydroxypyridine-3-sulphonic acid

Database IDs

• MDL Number: MFCD03731178
• PubChem SID: 162075918
• PubChem CID: 1589509

CALCULATED PROPERTIES

• Acid pKa: -4.8980794
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3803315
• LogD (pH = 7.4): -1.3848233
• Log P: -1.3952081
• Molar Refractivity: 44.4408 cm^3
• Polarizability: 17.946074 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true