1-benzyl-5-chloro-6-oxo-1,6-dihydropyridazin-4-yl trifluoromethanesulfonate

• ChemBase ID: 96798
• Molecular Formular: C12H8ClF3N2O4S
• Molecular Mass: 368.7161296
• Monoisotopic Mass: 367.98454009
• SMILES: n1cc(c(c(=O)n1Cc1ccccc1)Cl)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)Oc1cnn(c(=O)c1Cl)Cc1ccccc1)(F)F
• InChI: InChI=1S/C12H8ClF3N2O4S/c13-10-9(22-23(20,21)12(14,15)16)6-17-18(11(10)19)7-8-4-2-1-3-5-8/h1-6H,7H2
• InChIKey: BBNGMNONHFCMHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-chloro-6-oxo-1,6-dihydropyridazin-4-yl trifluoromethanesulfonate
• IUPAC Traditional name: 1-benzyl-5-chloro-6-oxopyridazin-4-yl trifluoromethanesulfonate
• Synonyms: 2-Benzyl-4-chloro-5-[(trifluoromethyl)sulphonyloxy]-2H-pyridazin-3-one

Database IDs

• CAS Number: 856250-49-2
• MDL Number: MFCD07367011
• PubChem SID: 162083445
• PubChem CID: 45933618

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3234136
• LogD (pH = 7.4): 3.3234136
• Log P: 3.3234136
• Molar Refractivity: 75.4318 cm^3
• Polarizability: 28.80202 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant