2,2,2-trichloroethyl 1H-imidazole-1-sulfonate

• ChemBase ID: 178952
• Molecular Formular: C5H5Cl3N2O3S
• Molecular Mass: 279.5288
• Monoisotopic Mass: 277.90864607
• SMILES: C(COS(=O)(=O)n1ccnc1)(Cl)(Cl)Cl
• Canonical SMILES: ClC(COS(=O)(=O)n1cncc1)(Cl)Cl
• InChI: InChI=1S/C5H5Cl3N2O3S/c6-5(7,8)3-13-14(11,12)10-2-1-9-4-10/h1-2,4H,3H2
• InChIKey: HHDXULYMEZUPGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloroethyl 1H-imidazole-1-sulfonate
• IUPAC Traditional name: 2,2,2-trichloroethyl imidazole-1-sulfonate
• Synonyms: H-Imidazole-1-sulfonic Acid 2,2,2-Trichloroethyl Ester; 2,2,2-Trichloroethoxysulfuryl Imidazole

Database IDs

• CAS Number: 903587-98-4
• PubChem SID: 164234862
• PubChem CID: 29987667

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7328454
• LogD (pH = 7.4): 0.7414504
• Log P: 0.741562
• Molar Refractivity: 53.5602 cm^3
• Polarizability: 21.681025 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl ACetate; Tetrahydrofuran
• Apperance: White Solid