λ1-rhodium(1+) ion (2S,5S)-1-{2-[(2S,5S)-2,5-dimethylphospholan-1-yl]-1-benzothiophen-3-yl}-2,5-dimethylphospholane cycloocta-1,5-diene tetrafluoroboranuide

• ChemBase ID: 139670
• Molecular Formular: C28H40BF4P2RhS
• Molecular Mass: 660.3398348
• Monoisotopic Mass: 660.14101782
• SMILES: [B-](F)(F)(F)F.C[C@@H]1P([C@H](CC1)C)c1c(sc2c1cccc2)P1[C@H](CC[C@@H]1C)C.C1C=CCCC=CC1.[Rh+]
• Canonical SMILES: C1CC=CCCC=C1.F[B-](F)(F)F.C[C@H]1CC[C@@H](P1c1c(sc2c1cccc2)P1[C@@H](C)CC[C@@H]1C)C.[Rh+]
• InChI: InChI=1S/C20H28P2S.C8H12.BF4.Rh/c1-13-9-10-14(2)21(13)19-17-7-5-6-8-18(17)23-20(19)22-15(3)11-12-16(22)4;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h5-8,13-16H,9-12H2,1-4H3;1-2,7-8H,3-6H2;;/q;;-1;+1/t13-,14-,15-,16-;;;/m0.../s1
• InChIKey: WRSSNSWNSIHAGU-KXSXXMSISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-rhodium(1+) ion (2S,5S)-1-{2-[(2S,5S)-2,5-dimethylphospholan-1-yl]-1-benzothiophen-3-yl}-2,5-dimethylphospholane cycloocta-1,5-diene tetrafluoroboranuide
• IUPAC Traditional name: λ^1-rhodium(1+) ion (2S,5S)-1-{2-[(2S,5S)-2,5-dimethylphospholan-1-yl]-1-benzothiophen-3-yl}-2,5-dimethylphospholane 1,5-cyclooctadiene tetrafluoroborate
• Synonyms: Methyl-Butiphane SK-P005-2a; 2,3-Bis[(2S,5S)-2,5-dimethylphospholano]benzo[b]thiophene cyclooctadiene rhodium(I) tetrafluoroborate complex; (S,S,S,S)-2,3-双(2,5-二甲基-磷烷基)苯并[b]噻吩环辛二烯四氟硼酸铑(I)络合物

Database IDs

• CAS Number: 849920-73-6
• MDL Number: MFCD08561120
• PubChem SID: 24877977; 162233918
• PubChem CID: 16216974

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.8437
• LogD (pH = 7.4): 4.8437
• Log P: 4.8437
• Molar Refractivity: 103.1378 cm^3
• Polarizability: 42.5953 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97%
• Optical Purity: ee: ≥99%
• Empirical Formula (Hill Notation): C28H40BF4P2RhS

DETAILS

Sigma Aldrich - 53362

General description
sold in collaboration with Solvias AG
Packaging
1, 5 g in glass bottle
100, 500 mg in glass bottle