5-methyl-1H-imidazole-4-sulfonic acid

• ChemBase ID: 798330
• Molecular Formular: C4H6N2O3S
• Molecular Mass: 162.16704
• Monoisotopic Mass: 162.00991306
• SMILES: [nH]1cnc(c1C)S(=O)(=O)O
• Canonical SMILES: Cc1[nH]cnc1S(=O)(=O)O
• InChI: InChI=1S/C4H6N2O3S/c1-3-4(6-2-5-3)10(7,8)9/h2H,1H3,(H,5,6)(H,7,8,9)
• InChIKey: KGDKWOYOXAFWLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H-imidazole-4-sulfonic acid
• IUPAC Traditional name: 5-methyl-1H-imidazole-4-sulfonic acid
• Synonyms: 5-methylimidazole-4-sulfonic acid

Database IDs

• CAS Number: 6307-14-8

CALCULATED PROPERTIES

• Acid pKa: -4.4458227
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5082803
• LogD (pH = 7.4): -2.5463426
• Log P: -2.4419096
• Molar Refractivity: 35.0985 cm^3
• Polarizability: 13.705908 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%