5-chloropyridine-3-sulfonyl chloride

• ChemBase ID: 277674
• Molecular Formular: C5H3Cl2NO2S
• Molecular Mass: 212.05382
• Monoisotopic Mass: 210.9261547
• SMILES: S(=O)(=O)(c1cc(Cl)cnc1)Cl
• Canonical SMILES: Clc1cncc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C5H3Cl2NO2S/c6-4-1-5(3-8-2-4)11(7,9)10/h1-3H
• InChIKey: FQNDXOOGXYFWHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyridine-3-sulfonyl chloride
• IUPAC Traditional name: 5-chloropyridine-3-sulfonyl chloride
• Synonyms: 5-chloropyridine-3-sulfonyl chloride

Database IDs

• CAS Number: 1060802-18-7
• MDL Number: MFCD13189042
• PubChem SID: 164333584
• PubChem CID: 54594705

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3059211
• LogD (pH = 7.4): 1.3059211
• Log P: 1.3059211
• Molar Refractivity: 42.9001 cm^3
• Polarizability: 17.564713 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.53

Product Information

• Purity: 95%; 98%