1H-imidazole-2-sulfonyl chloride

• ChemBase ID: 801468
• Molecular Formular: C3H3ClN2O2S
• Molecular Mass: 166.58612
• Monoisotopic Mass: 165.96037603
• SMILES: [nH]1c(ncc1)S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)c1ncc[nH]1
• InChI: InChI=1S/C3H3ClN2O2S/c4-9(7,8)3-5-1-2-6-3/h1-2H,(H,5,6)
• InChIKey: RWHIKEMYOLGZOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazole-2-sulfonyl chloride
• IUPAC Traditional name: 1H-imidazole-2-sulfonyl chloride
• Synonyms: 1H-IMIDAZOLE-2-SULFONYL CHLORIDE

Database IDs

• CAS Number: 281221-70-3

CALCULATED PROPERTIES

• Acid pKa: 6.6518235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45688033
• LogD (pH = 7.4): -0.2520037
• Log P: 0.48532882
• Molar Refractivity: 32.6803 cm^3
• Polarizability: 13.428398 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%