λ2-iron(2+) ion 3-(tert-butylsulfanyl)-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 140458
• Molecular Formular: C26H27FePS
• Molecular Mass: 458.376341
• Monoisotopic Mass: 458.09204599
• SMILES: CC(C)(C)SC1=C[CH-]C=C1P(c1ccccc1)c1ccccc1.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.CC(SC1=C[CH-]C=C1P(c1ccccc1)c1ccccc1)(C)C.[Fe+2]
• InChI: InChI=1S/C21H22PS.C5H5.Fe/c1-21(2,3)23-20-16-10-15-19(20)22(17-11-6-4-7-12-17)18-13-8-5-9-14-18;1-2-4-5-3-1;/h4-16H,1-3H3;1-5H;/q2*-1;+2
• InChIKey: GASXLROKFOTRGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-(tert-butylsulfanyl)-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-(tert-butylsulfanyl)-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: (R)-FeSulPhos; (1S)-1-(tert-Butylthio)-2-(diphenylphosphino)ferrocene; (Rp)-2-(tert-Butylthio)-1-(diphenylphosphino)ferrocene; (1S)-1-(叔丁基硫代)-2-(二苯基膦)二茂铁; (Rp)-2-(叔丁基硫代)-1-(二苯基膦)二茂铁

Database IDs

• CAS Number: 503859-61-8
• MDL Number: MFCD09842766
• PubChem SID: 162234702
• PubChem CID: 71310422

CALCULATED PROPERTIES

• Acid pKa: 11.233416
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9642992
• LogD (pH = 7.4): 3.9642386
• Log P: 6.4746
• Molar Refractivity: 103.992 cm^3
• Polarizability: 41.10601 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 146-149 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C26H27FePS

DETAILS

Sigma Aldrich - 687561

Application
Enantioselective allylic substitution, enantioselective 1,3-dipolar cycloaddition.
Packaging
100, 500 mg in glass bottle