potassium [4-(benzenesulfonyl)-2-phenyl-1H-imidazol-5-yl]sulfanide

• ChemBase ID: 243393
• Molecular Formular: C15H11KN2O2S2
• Molecular Mass: 354.48834
• Monoisotopic Mass: 353.98990128
• SMILES: c1(nc([nH]c1[S-])c1ccccc1)S(=O)(=O)c1ccccc1.[K+]
• Canonical SMILES: [S-]c1[nH]c(nc1S(=O)(=O)c1ccccc1)c1ccccc1.[K+]
• InChI: InChI=1S/C15H12N2O2S2.K/c18-21(19,12-9-5-2-6-10-12)15-14(20)16-13(17-15)11-7-3-1-4-8-11;/h1-10,20H,(H,16,17);/q;+1/p-1
• InChIKey: LWBNHHQQCHJYHA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium [4-(benzenesulfonyl)-2-phenyl-1H-imidazol-5-yl]sulfanide
• IUPAC Traditional name: potassium [5-(benzenesulfonyl)-2-phenyl-3H-imidazol-4-yl]sulfanide
• Synonyms: potassium 2-phenyl-4-(phenylsulfonyl)-1H-imidazole-5-thiolate

Database IDs

• MDL Number: MFCD07290268
• PubChem SID: 164299303
• PubChem CID: 23667220

CALCULATED PROPERTIES

• Acid pKa: 5.485361
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3215547
• LogD (pH = 7.4): 2.342679
• Log P: 3.6113365
• Molar Refractivity: 92.3855 cm^3
• Polarizability: 34.840523 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.603

Product Information

• Purity: 95%