6-chloropyridine-3-sulfonyl chloride

• ChemBase ID: 68446
• Molecular Formular: C5H3Cl2NO2S
• Molecular Mass: 212.05382
• Monoisotopic Mass: 210.9261547
• SMILES: c1(ccc(cn1)S(=O)(=O)Cl)Cl
• Canonical SMILES: Clc1ccc(cn1)S(=O)(=O)Cl
• InChI: InChI=1S/C5H3Cl2NO2S/c6-5-2-1-4(3-8-5)11(7,9)10/h1-3H
• InChIKey: QXZKKHONVQGXAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyridine-3-sulfonyl chloride
• IUPAC Traditional name: 6-chloropyridine-3-sulfonyl chloride
• Synonyms: 6-Chloro-pyridine-3-sulfonyl chloride; 2-Chloro-5-pyridinesulfonyl chloride; 6-chloropyridine-3-sulfonyl chloride

Database IDs

• CAS Number: 6684-39-5
• MDL Number: MFCD03541049
• PubChem SID: 162034177
• PubChem CID: 2792792

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5260983
• LogD (pH = 7.4): 1.5260983
• Log P: 1.5260983
• Molar Refractivity: 43.9614 cm^3
• Polarizability: 17.61013 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): -0.53

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%