ethyl 2-(chlorosulfonyl)-1H-imidazole-5-carboxylate

• ChemBase ID: 801473
• Molecular Formular: C6H7ClN2O4S
• Molecular Mass: 238.64878
• Monoisotopic Mass: 237.98150539
• SMILES: [nH]1c(ncc1C(=O)OCC)S(=O)(=O)Cl
• Canonical SMILES: CCOC(=O)c1cnc([nH]1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H7ClN2O4S/c1-2-13-5(10)4-3-8-6(9-4)14(7,11)12/h3H,2H2,1H3,(H,8,9)
• InChIKey: USQZJHPOHUMCIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(chlorosulfonyl)-1H-imidazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(chlorosulfonyl)-3H-imidazole-4-carboxylate
• Synonyms: ETHYL 2-(CHLOROSULFONYL)-1H-IMIDAZOLE-5-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 1.9240628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14530413
• LogD (pH = 7.4): -0.1461184
• Log P: 0.76561487
• Molar Refractivity: 49.3317 cm^3
• Polarizability: 19.777824 Å^3
• Polar Surface Area: 89.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%