6-chloropyridine-2-sulfonic acid

• ChemBase ID: 92398
• Molecular Formular: C5H4ClNO3S
• Molecular Mass: 193.60816
• Monoisotopic Mass: 192.96004167
• SMILES: n1c(cccc1Cl)S(=O)(=O)O
• Canonical SMILES: Clc1cccc(n1)S(=O)(=O)O
• InChI: InChI=1S/C5H4ClNO3S/c6-4-2-1-3-5(7-4)11(8,9)10/h1-3H,(H,8,9,10)
• InChIKey: FVCRHRGJNJCJQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyridine-2-sulfonic acid
• IUPAC Traditional name: 6-chloropyridine-2-sulfonic acid
• Synonyms: 6-Chloropyridine-2-sulphonic acid

Database IDs

• CAS Number: 133145-15-0
• MDL Number: MFCD04114209
• PubChem SID: 162079096
• PubChem CID: 2762890

CALCULATED PROPERTIES

• Acid pKa: -4.049239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0212392
• LogD (pH = 7.4): -1.0212393
• Log P: -0.9788453
• Molar Refractivity: 40.7032 cm^3
• Polarizability: 16.167479 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Store under Argon