(4S,5S)-2-chloro-1-methanesulfonyl-4,5-diphenyl-1,3-diaza-2-ruthenacyclopentane; 1,3,5-trimethylbenzene

• ChemBase ID: 297342
• Molecular Formular: C24H28ClN2O2RuS
• Molecular Mass: 545.07932
• Monoisotopic Mass: 545.06035083
• SMILES: Cc1cc(cc(c1)C)C.[C@@H]1([C@H](c2ccccc2)N(S(=O)(=O)C)[Ru](N1)Cl)c1ccccc1
• Canonical SMILES: Cl[Ru]1N[C@H]([C@@H](N1S(=O)(=O)C)c1ccccc1)c1ccccc1.Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C15H16N2O2S.C9H12.ClH.Ru/c1-20(18,19)17-15(13-10-6-3-7-11-13)14(16)12-8-4-2-5-9-12;1-7-4-8(2)6-9(3)5-7;;/h2-11,14-16H,1H3;4-6H,1-3H3;1H;/q-2;;;+3/p-1/t14-,15-;;;/m0.../s1
• InChIKey: ZVUCHPCJNLNUSX-CEHYLXJWSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5S)-2-chloro-1-methanesulfonyl-4,5-diphenyl-1,3-diaza-2-ruthenacyclopentane; 1,3,5-trimethylbenzene
• IUPAC Traditional name: (4S,5S)-2-chloro-1-methanesulfonyl-4,5-diphenyl-1,3-diaza-2-ruthenacyclopentane; mesitylene
• Synonyms: Chloro(mesitylene)[(S,S)-N-methylsulfonyl-1,2-diphenyl-1,2-ethanediamine]ruthenium(II); [(S,S)-MsDPEN-Ru(mesitylene)Cl]

Database IDs

• CAS Number: 300664-99-7
• MDL Number: MFCD16294980
• PubChem SID: 180682873
• PubChem CID: 73995188

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8038812
• LogD (pH = 7.4): 3.2462854
• Log P: 3.2562
• Molar Refractivity: 94.5081 cm^3
• Polarizability: 38.090557 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Air 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%