2-chloropyrimidine-5-sulfonyl chloride

• ChemBase ID: 53134
• Molecular Formular: C4H2Cl2N2O2S
• Molecular Mass: 213.04188
• Monoisotopic Mass: 211.92140367
• SMILES: c1(ncc(cn1)S(=O)(=O)Cl)Cl
• Canonical SMILES: Clc1ncc(cn1)S(=O)(=O)Cl
• InChI: InChI=1S/C4H2Cl2N2O2S/c5-4-7-1-3(2-8-4)11(6,9)10/h1-2H
• InChIKey: DMAOAJYJIATWJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyrimidine-5-sulfonyl chloride
• IUPAC Traditional name: 2-chloropyrimidine-5-sulfonyl chloride
• Synonyms: 2-Chloro-pyrimidine-5-sulfonyl chloride; 2-chloropyrimidine-5-sulfonyl chloride

Database IDs

• CAS Number: 98026-88-1
• MDL Number: MFCD06657208
• PubChem SID: 162057897
• PubChem CID: 43244366

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9045888
• LogD (pH = 7.4): 0.9045888
• Log P: 0.9045888
• Molar Refractivity: 42.4151 cm^3
• Polarizability: 16.883965 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%