1-(1H-imidazole-1-sulfonyl)-1H-imidazole

• ChemBase ID: 147997
• Molecular Formular: C6H6N4O2S
• Molecular Mass: 198.20244
• Monoisotopic Mass: 198.02114645
• SMILES: c1cn(cn1)S(=O)(=O)n1ccnc1
• Canonical SMILES: O=S(=O)(n1cncc1)n1cncc1
• InChI: InChI=1S/C6H6N4O2S/c11-13(12,9-3-1-7-5-9)10-4-2-8-6-10/h1-6H
• InChIKey: ZLKNPIVTWNMMMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazole-1-sulfonyl)-1H-imidazole
• IUPAC Traditional name: 1-(imidazole-1-sulfonyl)imidazole
• Synonyms: 1,1′-Sulfonyldiimidazole; 1-(1H-imidazole-1-sulfonyl)-1H-imidazole; 1,1'-sulfonyldiimidazole; 1,1′-磺酰二咪唑

Database IDs

• CAS Number: 7189-69-7
• EC Number: 230-554-0
• MDL Number: MFCD00015893
• PubChem SID: 162242177; 24862843
• PubChem CID: 81609

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7332112
• LogD (pH = 7.4): -1.5841058
• Log P: -1.5815575
• Molar Refractivity: 44.476 cm^3
• Polarizability: 17.83226 Å^3
• Polar Surface Area: 69.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-137 °C(lit.); 138 - 140°C
• Hydrophobicity(logP): -1.883

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C6H6N4O2S

DETAILS

Sigma Aldrich - 367818

Packaging
1, 5, 25 g in glass bottle