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1026995-72-1 molecular structure
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1-methyl-4-(propan-2-yl)benzene; N-[(1S,2S)-2-amino-1,2-diphenylethyl]-N-(chlororuthenio)-2,3,4,5,6-pentafluorobenzene-1-sulfonamide

ChemBase ID: 142525
Molecular Formular: C30H28ClF5N2O2RuS
Molecular Mass: 712.135536
Monoisotopic Mass: 712.05236693
SMILES and InChIs

SMILES:
Cc1ccc(cc1)C(C)C.c1ccc(cc1)[C@@H]([C@H](c1ccccc1)N(S(=O)(=O)c1c(c(c(c(c1F)F)F)F)F)[Ru]Cl)N
Canonical SMILES:
Cc1ccc(cc1)C(C)C.Cl[Ru]N(S(=O)(=O)c1c(F)c(F)c(c(c1F)F)F)[C@H]([C@H](c1ccccc1)N)c1ccccc1
InChI:
InChI=1S/C20H14F5N2O2S.C10H14.ClH.Ru/c21-13-14(22)16(24)20(17(25)15(13)23)30(28,29)27-19(12-9-5-2-6-10-12)18(26)11-7-3-1-4-8-11;1-8(2)10-6-4-9(3)5-7-10;;/h1-10,18-19H,26H2;4-8H,1-3H3;1H;/q-1;;;+2/p-1/t18-,19-;;;/m0.../s1
InChIKey:
UWFMZLATRGEOIW-NWMPYMMKSA-M

Cite this record

CBID:142525 http://www.chembase.cn/molecule-142525.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-4-(propan-2-yl)benzene; N-[(1S,2S)-2-amino-1,2-diphenylethyl]-N-(chlororuthenio)-2,3,4,5,6-pentafluorobenzene-1-sulfonamide
IUPAC Traditional name
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-N-(chlororuthenio)-2,3,4,5,6-pentafluorobenzenesulfonamide; cymene
Synonyms
[N-[(1S,2S)-2-(Amino-κN)-1,2-diphenylethy]-2,3,4,5,6-pentafluorobenzenesulfonamidato-κN]chloro[(1,2,3,4,5,6-η)-1-methyl-4-(1-methylethyl)benzene]-ruthenium
RuCl[(S,S)-FsDPEN](p-cymene)
[N-{(1S,2S)-2-(氨基-κN)-1,2-二苯乙基}-2,3,4,5,6-五氟苯磺酰胺合-κN]氯[(1,2,3,4,5,6-η)-1-甲基-4-(1-甲基乙基)苯]-钌
CAS Number
1026995-72-1
MDL Number
MFCD12545954
PubChem SID
162236754
PubChem CID
71310752

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
708690 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310752 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4929907  LogD (pH = 7.4) 4.1842265 
Log P 5.4881  Molar Refractivity 106.0463 cm3
Polarizability 45.12799 Å3 Polar Surface Area 63.4 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
238-244 °C expand Show data source
Flash Point
>100 °C expand Show data source
>212 °F expand Show data source
Optical Rotation
[α]25/D +48°, c = 0.1 in chloroform expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
90% expand Show data source
Empirical Formula (Hill Notation)
C30H28ClF5N2O2RuS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 708690 external link
Packaging
100, 500 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only. WO9720789
Application
Takasago Ligands and Complexes for Asymmetric Reactions

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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