1H-imidazole-4-sulfonyl chloride

• ChemBase ID: 19361
• Molecular Formular: C3H3ClN2O2S
• Molecular Mass: 166.58612
• Monoisotopic Mass: 165.96037603
• SMILES: S(=O)(=O)(c1nc[nH]c1)Cl
• Canonical SMILES: ClS(=O)(=O)c1nc[nH]c1
• InChI: InChI=1S/C3H3ClN2O2S/c4-9(7,8)3-1-5-2-6-3/h1-2H,(H,5,6)
• InChIKey: MXCZCMCHRWGSBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazole-4-sulfonyl chloride
• IUPAC Traditional name: 1H-imidazole-4-sulfonyl chloride
• Synonyms: 1H-Imidazole-4-sulfonyl chloride

Database IDs

• CAS Number: 58767-51-4
• MDL Number: MFCD08687938
• PubChem SID: 160982668
• PubChem CID: 18961164

CALCULATED PROPERTIES

• Acid pKa: 7.804195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39344674
• LogD (pH = 7.4): 0.25645083
• Log P: 0.39553636
• Molar Refractivity: 33.5205 cm^3
• Polarizability: 13.423415 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Partition Coefficient: 0.196
• Hydrophobicity(logP): -2.001

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%