4-chloropyridine-3-sulfonyl chloride

• ChemBase ID: 268022
• Molecular Formular: C5H3Cl2NO2S
• Molecular Mass: 212.05382
• Monoisotopic Mass: 210.9261547
• SMILES: S(=O)(=O)(c1c(Cl)ccnc1)Cl
• Canonical SMILES: Clc1ccncc1S(=O)(=O)Cl
• InChI: InChI=1S/C5H3Cl2NO2S/c6-4-1-2-8-3-5(4)11(7,9)10/h1-3H
• InChIKey: KCNWYJPUGJYMNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloropyridine-3-sulfonyl chloride
• IUPAC Traditional name: 4-chloropyridine-3-sulfonyl chloride
• Synonyms: 4-chloropyridine-3-sulfonyl chloride

Database IDs

• CAS Number: 33263-44-4
• MDL Number: MFCD09743982
• PubChem SID: 164323932
• PubChem CID: 6422223

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3059201
• LogD (pH = 7.4): 1.3059211
• Log P: 1.3059211
• Molar Refractivity: 42.9001 cm^3
• Polarizability: 17.577808 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): -0.53

Product Information

• Purity: 95%; 98%