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503859-61-8 molecular structure
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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 and InChIs

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

Cite this record

CBID:140458 http://www.chembase.cn/molecule-140458.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ2-iron(2+) ion 3-(tert-butylsulfanyl)-4-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
IUPAC Traditional name
λ2-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
CAS Number
503859-61-8
MDL Number
MFCD09842766
PubChem SID
162234702
PubChem CID
71310422

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
687561 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310422 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.233416  H Acceptors
H Donor LogD (pH = 5.5) 3.9642992 
LogD (pH = 7.4) 3.9642386  Log P 6.4746 
Molar Refractivity 103.992 cm3 Polarizability 41.10601 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
146-149 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C26H27FePS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 687561 external link
Application
Enantioselective allylic substitution, enantioselective 1,3-dipolar cycloaddition.
Packaging
100, 500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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