bis(cyclopenta-2,4-dien-1-yl)(hydrido)zirconio trifluoromethanesulfonate

• ChemBase ID: 93424
• Molecular Formular: C11H10F3O3SZr
• Molecular Mass: 370.4795096
• Monoisotopic Mass: 368.93497884
• SMILES: [Zr](C1C=CC=C1)(C1C=CC=C1)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)O[Zr](C1C=CC=C1)C1C=CC=C1)(F)F
• InChI: InChI=1S/2C5H5.CHF3O3S.Zr/c2*1-2-4-5-3-1;2-1(3,4)8(5,6)7;/h2*1-5H;(H,5,6,7);/q;;;+1/p-1
• InChIKey: PYUFWTAUBXXULC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(cyclopenta-2,4-dien-1-yl)(hydrido)zirconio trifluoromethanesulfonate
• IUPAC Traditional name: bis(cyclopenta-2,4-dien-1-yl)(hydrido)zirconio trifluoromethanesulfonate
• Synonyms: Bis(cyclopentadienyl)zirconium(IV) hydride trifluoromethanesulphonate

Database IDs

• MDL Number: MFCD04126438
• PubChem SID: 162080109
• PubChem CID: 44717191

CALCULATED PROPERTIES

• Acid pKa: 13.2056875
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.546
• LogD (pH = 7.4): 3.5459993
• Log P: 3.546
• Molar Refractivity: 63.8933 cm^3
• Polarizability: 27.557388 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC0771

Soluble type of Schwartz's reagent