(4S,5S)-2-chloro-3-methanesulfonyl-4,5-diphenyl-1-(3-phenylpropyl)-1,3-diaza-2-ruthenacyclopentan-1-ium-2-uide

• ChemBase ID: 297375
• Molecular Formular: C24H27ClN2O2RuS
• Molecular Mass: 544.07138
• Monoisotopic Mass: 544.05252579
• SMILES: c1ccccc1[C@H]1[C@H](c2ccccc2)N([Ru-]([NH+]1CCCc1ccccc1)Cl)S(=O)(=O)C
• Canonical SMILES: Cl[Ru-]1[NH+](CCCc2ccccc2)[C@H]([C@@H](N1S(=O)(=O)C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H27N2O2S.ClH.Ru/c1-29(27,28)26-24(22-17-9-4-10-18-22)23(21-15-7-3-8-16-21)25-19-11-14-20-12-5-2-6-13-20;;/h2-10,12-13,15-18,23-25H,11,14,19H2,1H3;1H;/q-1;;+2/p-1/t23-,24-;;/m0../s1
• InChIKey: BNUPYTHKEKTXRC-WLKYSPGFSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5S)-2-chloro-3-methanesulfonyl-4,5-diphenyl-1-(3-phenylpropyl)-1,3-diaza-2-ruthenacyclopentan-1-ium-2-uide
• IUPAC Traditional name: (4S,5S)-2-chloro-3-methanesulfonyl-4,5-diphenyl-1-(3-phenylpropyl)-1,3-diaza-2-ruthenacyclopentan-1-ium-2-uide
• Synonyms: [(S,S)-Teth-MsDPEN-RuCl]; Chloro[(S,S)-N1-methylsulfonyl-1,2-diphenyl-N2-(3-phenylpropyl)-1,2-ethanediamine]ruthenium(II)

Database IDs

• MDL Number: MFCD22988933
• PubChem SID: 180682906
• PubChem CID: 73995206

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2878294
• LogD (pH = 7.4): 2.3109992
• Log P: 5.5613
• Molar Refractivity: 134.1734 cm^3
• Polarizability: 52.9914 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Air & Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: Ru 18.5%