5-bromo-6-chloropyridine-3-sulfonic acid

• ChemBase ID: 114777
• Molecular Formular: C5H3BrClNO3S
• Molecular Mass: 272.50422
• Monoisotopic Mass: 270.87055364
• SMILES: S(=O)(=O)(c1cc(c(nc1)Cl)Br)O
• Canonical SMILES: Clc1ncc(cc1Br)S(=O)(=O)O
• InChI: InChI=1S/C5H3BrClNO3S/c6-4-1-3(12(9,10)11)2-8-5(4)7/h1-2H,(H,9,10,11)
• InChIKey: GTZBLHCASIYODY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-chloropyridine-3-sulfonic acid
• IUPAC Traditional name: 5-bromo-6-chloropyridine-3-sulfonic acid
• Synonyms: 5-Bromo-6-chloro-pyridine-3-sulfonic acid

Database IDs

• MDL Number: MFCD07440087
• PubChem SID: 162101132
• PubChem CID: 7140288

CALCULATED PROPERTIES

• Acid pKa: -5.070704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.84694415
• LogD (pH = 7.4): -0.8469442
• Log P: -0.82235295
• Molar Refractivity: 48.0125 cm^3
• Polarizability: 19.290956 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.4

Product Information

• Purity: 95+%