1-methyl-4-(propan-2-yl)benzene; N-[(1S,2S)-2-amino-1,2-diphenylethyl]-N-(chlororuthenio)-2,3,4,5,6-pentafluorobenzene-1-sulfonamide

• ChemBase ID: 142525
• Molecular Formular: C30H28ClF5N2O2RuS
• Molecular Mass: 712.135536
• Monoisotopic Mass: 712.05236693
• SMILES: Cc1ccc(cc1)C(C)C.c1ccc(cc1)[C@@H]([C@H](c1ccccc1)N(S(=O)(=O)c1c(c(c(c(c1F)F)F)F)F)[Ru]Cl)N
• Canonical SMILES: Cc1ccc(cc1)C(C)C.Cl[Ru]N(S(=O)(=O)c1c(F)c(F)c(c(c1F)F)F)[C@H]([C@H](c1ccccc1)N)c1ccccc1
• InChI: InChI=1S/C20H14F5N2O2S.C10H14.ClH.Ru/c21-13-14(22)16(24)20(17(25)15(13)23)30(28,29)27-19(12-9-5-2-6-10-12)18(26)11-7-3-1-4-8-11;1-8(2)10-6-4-9(3)5-7-10;;/h1-10,18-19H,26H2;4-8H,1-3H3;1H;/q-1;;;+2/p-1/t18-,19-;;;/m0.../s1
• InChIKey: UWFMZLATRGEOIW-NWMPYMMKSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(propan-2-yl)benzene; N-[(1S,2S)-2-amino-1,2-diphenylethyl]-N-(chlororuthenio)-2,3,4,5,6-pentafluorobenzene-1-sulfonamide
• IUPAC Traditional name: N-[(1S,2S)-2-amino-1,2-diphenylethyl]-N-(chlororuthenio)-2,3,4,5,6-pentafluorobenzenesulfonamide; cymene
• Synonyms: [N-[(1S,2S)-2-(Amino-κN)-1,2-diphenylethy]-2,3,4,5,6-pentafluorobenzenesulfonamidato-κN]chloro[(1,2,3,4,5,6-η)-1-methyl-4-(1-methylethyl)benzene]-ruthenium; RuCl[(S,S)-FsDPEN](p-cymene); [N-{(1S,2S)-2-(氨基-κN)-1,2-二苯乙基}-2,3,4,5,6-五氟苯磺酰胺合-κN]氯[(1,2,3,4,5,6-η)-1-甲基-4-(1-甲基乙基)苯]-钌

Database IDs

• CAS Number: 1026995-72-1
• MDL Number: MFCD12545954
• PubChem SID: 162236754
• PubChem CID: 71310752

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4929907
• LogD (pH = 7.4): 4.1842265
• Log P: 5.4881
• Molar Refractivity: 106.0463 cm^3
• Polarizability: 45.12799 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 238-244 °C
• Flash Point: >100 °C; >212 °F
• Optical Rotation: [α]25/D +48°, c = 0.1 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C30H28ClF5N2O2RuS

DETAILS

Sigma Aldrich - 708690

Packaging
100, 500 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only. WO9720789
Application
Takasago Ligands and Complexes for Asymmetric Reactions