2,4-dichloropyrimidine-5-sulfonyl chloride

• ChemBase ID: 253711
• Molecular Formular: C4HCl3N2O2S
• Molecular Mass: 247.48694
• Monoisotopic Mass: 245.88243132
• SMILES: S(=O)(=O)(c1c(nc(nc1)Cl)Cl)Cl
• Canonical SMILES: Clc1ncc(c(n1)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C4HCl3N2O2S/c5-3-2(12(7,10)11)1-8-4(6)9-3/h1H
• InChIKey: ZPTJJFUQGKXOKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloropyrimidine-5-sulfonyl chloride
• IUPAC Traditional name: 2,4-dichloropyrimidine-5-sulfonyl chloride
• Synonyms: 2,4-dichloropyrimidine-5-sulfonyl chloride

Database IDs

• CAS Number: 23920-08-3
• MDL Number: MFCD09042631
• PubChem SID: 164309621
• PubChem CID: 16227984

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7288107
• LogD (pH = 7.4): 1.7288107
• Log P: 1.7288107
• Molar Refractivity: 48.2812 cm^3
• Polarizability: 18.968754 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): -0.806

Product Information

• Purity: 95%