6-chloropyridine-3-sulfonic acid

• ChemBase ID: 114776
• Molecular Formular: C5H4ClNO3S
• Molecular Mass: 193.60816
• Monoisotopic Mass: 192.96004167
• SMILES: S(=O)(=O)(c1cnc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cn1)S(=O)(=O)O
• InChI: InChI=1S/C5H4ClNO3S/c6-5-2-1-4(3-7-5)11(8,9)10/h1-3H,(H,8,9,10)
• InChIKey: NWKWBQDPHGDVAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyridine-3-sulfonic acid
• IUPAC Traditional name: 6-chloropyridine-3-sulfonic acid
• Synonyms: 6-Chloro-pyridine-3-sulfonic acid

Database IDs

• CAS Number: 17624-08-7
• MDL Number: MFCD04114178
• PubChem SID: 162099819
• PubChem CID: 2762861

CALCULATED PROPERTIES

• Acid pKa: -4.845105
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6156973
• LogD (pH = 7.4): -1.6156968
• Log P: -1.6955653
• Molar Refractivity: 40.3897 cm^3
• Polarizability: 16.162945 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.567

Product Information

• Purity: 95+%