5-bromopyridine-3-sulfonic acid

• ChemBase ID: 92784
• Molecular Formular: C5H4BrNO3S
• Molecular Mass: 238.05916
• Monoisotopic Mass: 236.90952599
• SMILES: n1cc(cc(c1)Br)S(=O)(=O)O
• Canonical SMILES: Brc1cncc(c1)S(=O)(=O)O
• InChI: InChI=1S/C5H4BrNO3S/c6-4-1-5(3-7-2-4)11(8,9)10/h1-3H,(H,8,9,10)
• InChIKey: SMLXJWRGAHUNNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyridine-3-sulfonic acid
• IUPAC Traditional name: 5-bromopyridine-3-sulfonic acid
• Synonyms: 5-Bromopyridine-3-sulfonic acid; 5-Bromopyridine-3-sulphonic acid 96%

Database IDs

• CAS Number: 62009-34-1
• MDL Number: MFCD00717696
• PubChem SID: 162079482
• PubChem CID: 12684261

CALCULATED PROPERTIES

• Acid pKa: -4.8876104
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6709836
• LogD (pH = 7.4): -1.6711638
• Log P: -1.457014
• Molar Refractivity: 42.1464 cm^3
• Polarizability: 17.207214 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold/Store under Argon

Product Information

• Purity: 95+%