6-chloro-1H-purine-2-sulfonyl fluoride

• ChemBase ID: 796577
• Molecular Formular: C5H2ClFN4O2S
• Molecular Mass: 236.6113832
• Monoisotopic Mass: 235.95710222
• SMILES: c1nc2c([nH]c(nc2n1)S(=O)(=O)F)Cl
• Canonical SMILES: Clc1[nH]c(nc2c1ncn2)S(=O)(=O)F
• InChI: InChI=1S/C5H2ClFN4O2S/c6-3-2-4(9-1-8-2)11-5(10-3)14(7,12)13/h1H,(H,8,9,10,11)
• InChIKey: QVUAWHQMKAWAFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1H-purine-2-sulfonyl fluoride
• IUPAC Traditional name: 6-chloro-1H-purine-2-sulfonyl fluoride
• Synonyms: 6-Chloro-1H-purine-2-sulfonyl fluoride

Database IDs

• CAS Number: 2706-92-5

CALCULATED PROPERTIES

• Acid pKa: -2.1830678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2322771
• LogD (pH = 7.4): -0.23227715
• Log P: -0.21246976
• Molar Refractivity: 46.7945 cm^3
• Polarizability: 18.409693 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%