4-bromo-1H-imidazole-5-sulfonyl chloride

• ChemBase ID: 275988
• Molecular Formular: C3H2BrClN2O2S
• Molecular Mass: 245.48218
• Monoisotopic Mass: 243.87088799
• SMILES: c1(S(=O)(=O)Cl)c(nc[nH]1)Br
• Canonical SMILES: Brc1nc[nH]c1S(=O)(=O)Cl
• InChI: InChI=1S/C3H2BrClN2O2S/c4-2-3(7-1-6-2)10(5,8)9/h1H,(H,6,7)
• InChIKey: UEQKJPPYEUGWQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-imidazole-5-sulfonyl chloride
• IUPAC Traditional name: 5-bromo-3H-imidazole-4-sulfonyl chloride
• Synonyms: 4-bromo-1H-imidazole-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200469
• PubChem SID: 164331898
• PubChem CID: 13574510

CALCULATED PROPERTIES

• Acid pKa: 4.9712086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35149342
• LogD (pH = 7.4): -0.113374084
• Log P: 0.86464447
• Molar Refractivity: 40.9253 cm^3
• Polarizability: 16.62305 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.034

Product Information

• Purity: 95%