λ1-rhodium(1+) ion (2S,5S)-1-{2-[(2S,5S)-2,5-dimethylphospholan-1-yl]phenyl}-2,5-dimethylphospholane cycloocta-1,5-diene trifluoromethanesulfonate

• ChemBase ID: 140448
• Molecular Formular: C27H40F3O3P2RhS
• Molecular Mass: 666.5179316
• Monoisotopic Mass: 666.11805306
• SMILES: C[C@@H]1P([C@H](CC1)C)c1c(cccc1)P1[C@H](CC[C@@H]1C)C.C1C=CCCC=CC1.C(S(=O)(=O)[O-])(F)(F)F.[Rh+]
• Canonical SMILES: C1CC=CCCC=C1.FC(S(=O)(=O)[O-])(F)F.C[C@H]1CC[C@@H](P1c1ccccc1P1[C@@H](C)CC[C@@H]1C)C.[Rh+]
• InChI: InChI=1S/C18H28P2.C8H12.CHF3O3S.Rh/c1-13-9-10-14(2)19(13)17-7-5-6-8-18(17)20-15(3)11-12-16(20)4;1-2-4-6-8-7-5-3-1;2-1(3,4)8(5,6)7;/h5-8,13-16H,9-12H2,1-4H3;1-2,7-8H,3-6H2;(H,5,6,7);/q;;;+1/p-1/t13-,14-,15-,16-;;;/m0.../s1
• InChIKey: AKJDLXZYNLUJQJ-KXSXXMSISA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-rhodium(1+) ion (2S,5S)-1-{2-[(2S,5S)-2,5-dimethylphospholan-1-yl]phenyl}-2,5-dimethylphospholane cycloocta-1,5-diene trifluoromethanesulfonate
• IUPAC Traditional name: λ^1-rhodium(1+) ion (2S,5S)-1-{2-[(2S,5S)-2,5-dimethylphospholan-1-yl]phenyl}-2,5-dimethylphospholane 1,5-cyclooctadiene triflate
• Synonyms: 1,2-Bis[(2S,5S)-2,5-dimethylphospholano]benzene(cyclooctadiene)rhodium(I) trifluoromethanesulfonate; 1,2-双[(2S,5S)-2,5-二甲基磷]苯(环辛二烯)三氟甲磺酸铑(I)

Database IDs

• CAS Number: 136705-75-4
• MDL Number: MFCD00269863
• PubChem SID: 162234692
• PubChem CID: 5702642

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9944432
• LogD (pH = 7.4): 4.1683583
• Log P: 4.1734
• Molar Refractivity: 90.6378 cm^3
• Polarizability: 36.440712 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 136.0-154.7 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C27H40F3O3P2RhS

DETAILS

Sigma Aldrich - 675563

Packaging
100, 500 mg in glass bottle
Legal Information
Sold in collaboration with Kanata Chemical Technologies Inc. for research purposes only. These compounds were made and sold under license from E.I. du Pont de Nemours and Company, which license does not include the right to use the compounds in producing products for sale in the pharmaceutical field.
Application
DuPhos and BPE Ligands: Highly Efficient Privileged Ligands