4,5-dihydro-1H-imidazole-2-sulfonic acid

• ChemBase ID: 800964
• Molecular Formular: C3H6N2O3S
• Molecular Mass: 150.15634
• Monoisotopic Mass: 150.00991306
• SMILES: N1C(=NCC1)S(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)C1=NCCN1
• InChI: InChI=1S/C3H6N2O3S/c6-9(7,8)3-4-1-2-5-3/h1-2H2,(H,4,5)(H,6,7,8)
• InChIKey: JTRHTNVGGLWMFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydro-1H-imidazole-2-sulfonic acid
• IUPAC Traditional name: 4,5-dihydro-1H-imidazole-2-sulfonic acid
• Synonyms: 4,5-Dihydro-1H-imidazole-2-sulfonic acid

Database IDs

• CAS Number: 64205-92-1

CALCULATED PROPERTIES

• Acid pKa: -5.4762955
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1780969
• LogD (pH = 7.4): -2.3665302
• Log P: -1.0646899
• Molar Refractivity: 30.1303 cm^3
• Polarizability: 12.263349 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%