bis([(2S)-1-(4-tert-butylbenzenesulfonyl)pyrrolidine-2-carbonyloxy]rhodio (2S)-1-(4-tert-butylbenzenesulfonyl)pyrrolidine-2-carboxylate)

• ChemBase ID: 137804
• Molecular Formular: C60H80N4O16Rh2S4
• Molecular Mass: 1447.3654
• Monoisotopic Mass: 1446.2562245
• SMILES: CC(C)(C)c1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)O[Rh]OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(cc1)C(C)(C)C.CC(C)(C)c1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)O[Rh]OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(cc1)C(C)(C)C)O[Rh]OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(cc1)C(C)(C)C.O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(cc1)C(C)(C)C)O[Rh]OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/4C15H21NO4S.2Rh/c4*1-15(2,3)11-6-8-12(9-7-11)21(19,20)16-10-4-5-13(16)14(17)18;;/h4*6-9,13H,4-5,10H2,1-3H3,(H,17,18);;/q;;;;2*+2/p-4/t4*13-;;/m0000../s1
• InChIKey: HVKPLPQGLBYKLH-WYIKOJPOSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: bis([(2S)-1-(4-tert-butylbenzenesulfonyl)pyrrolidine-2-carbonyloxy]rhodio (2S)-1-(4-tert-butylbenzenesulfonyl)pyrrolidine-2-carboxylate)
• IUPAC Traditional name: bis([(2S)-1-(4-tert-butylbenzenesulfonyl)pyrrolidine-2-carbonyloxy]rhodio (2S)-1-(4-tert-butylbenzenesulfonyl)pyrrolidine-2-carboxylate)
• Synonyms: Rh2(S-TBSP)4; Tetrakis[1-[(4-tert-butylphenyl)sulfonyl]-(2S)-pyrrolidinecarboxylate]dirhodium(II); 四[1-[(4-叔丁基苯基)磺酰基]-(2S)-吡咯烷羧酸酯]二铑(II)

Database IDs

• CAS Number: 154975-39-0
• MDL Number: MFCD00799589
• PubChem SID: 162232065
• PubChem CID: 11040574

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.9472
• LogD (pH = 7.4): 5.9472
• Log P: 5.9472
• Molar Refractivity: 158.237 cm^3
• Polarizability: 68.046906 Å^3
• Polar Surface Area: 127.36 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 273 °C (dec.)(lit.)
• Optical Rotation: [α]20/D -187°, c = 0.1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

• Empirical Formula (Hill Notation): C60H80N4O16Rh2S4

DETAILS

Sigma Aldrich - 474614

Application
Catalyst for asymmetric cyclopropanations.1,2,3,4