2-chloropyridine-3-sulfonic acid

• ChemBase ID: 90415
• Molecular Formular: C5H4ClNO3S
• Molecular Mass: 193.60816
• Monoisotopic Mass: 192.96004167
• SMILES: n1c(c(ccc1)S(=O)(=O)O)Cl
• Canonical SMILES: Clc1ncccc1S(=O)(=O)O
• InChI: InChI=1S/C5H4ClNO3S/c6-5-4(11(8,9)10)2-1-3-7-5/h1-3H,(H,8,9,10)
• InChIKey: VBJDRRWFZIWJOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyridine-3-sulfonic acid
• IUPAC Traditional name: 2-chloropyridine-3-sulfonic acid
• Synonyms: 2-Chloropyridine-3-sulphonic acid

Database IDs

• CAS Number: 6602-56-8
• PubChem SID: 162077225
• PubChem CID: 2762814

CALCULATED PROPERTIES

• Acid pKa: -4.7760553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6156981
• LogD (pH = 7.4): -1.6156969
• Log P: -1.7676992
• Molar Refractivity: 40.3897 cm^3
• Polarizability: 16.184958 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive