(4S,5S)-2-chloro-3-(4-methylbenzenesulfonyl)-4,5-diphenyl-1,3-diaza-2-ruthenacyclopentan-1-ium-2-uide; 1-methyl-4-(propan-2-yl)benzene

• ChemBase ID: 296437
• Molecular Formular: C31H35ClN2O2RuS
• Molecular Mass: 636.2098
• Monoisotopic Mass: 636.11512605
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1[C@H]([C@@H]([NH2+][Ru-]1Cl)c1ccccc1)c1ccccc1.Cc1ccc(cc1)C(C)C
• Canonical SMILES: Cc1ccc(cc1)C(C)C.Cc1ccc(cc1)S(=O)(=O)N1[Ru-](Cl)[NH2+][C@H]([C@@H]1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H21N2O2S.C10H14.ClH.Ru/c1-16-12-14-19(15-13-16)26(24,25)23-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17;1-8(2)10-6-4-9(3)5-7-10;;/h2-15,20-21H,22H2,1H3;4-8H,1-3H3;1H;/q-1;;;+2/p-1/t20-,21-;;;/m0.../s1
• InChIKey: AZFNGPAYDKGCRB-XCPIVNJJSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5S)-2-chloro-3-(4-methylbenzenesulfonyl)-4,5-diphenyl-1,3-diaza-2-ruthenacyclopentan-1-ium-2-uide; 1-methyl-4-(propan-2-yl)benzene
• IUPAC Traditional name: (4S,5S)-2-chloro-3-(4-methylbenzenesulfonyl)-4,5-diphenyl-1,3-diaza-2-ruthenacyclopentan-1-ium-2-uide; cymene
• Synonyms: (S,S)-N-(p-Toluenesulfonyl)-1,2-diphenylethanediamine(chloro)(p-cymene)ruthenium(II); (S,S)-N-(对甲苯磺酰)-1,2-二苯乙烷二胺(对异丙基苯)氯化钌(II)

Database IDs

• CAS Number: 192139-90-5
• MDL Number: MFCD09953484
• PubChem SID: 180681968
• PubChem CID: 73995097

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.267553
• LogD (pH = 7.4): 3.5904577
• Log P: 5.7783
• Molar Refractivity: 120.4983 cm^3
• Polarizability: 47.39257 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A