imino(methyl)phenyl-λ6-sulfanone

• ChemBase ID: 142032
• Molecular Formular: C7H9NOS
• Molecular Mass: 155.21746
• Monoisotopic Mass: 155.04048491
• SMILES: CS(=N)(=O)c1ccccc1
• Canonical SMILES: CS(=O)(=N)c1ccccc1
• InChI: InChI=1S/C7H9NOS/c1-10(8,9)7-5-3-2-4-6-7/h2-6,8H,1H3/t10-/m1/s1
• InChIKey: YFYIDTVGWCYSEO-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: imino(methyl)phenyl-λ^6-sulfanone; (R)-imino(methyl)phenyl-λ^6-sulfanone; (S)-imino(methyl)phenyl-λ^6-sulfanone
• IUPAC Traditional name: imino(methyl)phenyl-λ^6-sulfanone; (R)-imino(methyl)phenyl-λ^6-sulfanone; (S)-imino(methyl)phenyl-λ^6-sulfanone
• Synonyms: [S(S)]-S-Methyl-S-phenylsulfoximine; (S)-S-Methyl-S-phenylsulfoximine; (S)-(+)-Methyl Phenyl Sulfoximine; (R)-(-)-S-Methyl-S-phenylsulfoximine; (S)-(+)-S-Methyl-S-phenylsulfoximine; (R)-(-)-S-甲基-S-苯亚磺酰亚胺; (S)-(+)-S-甲基-S-苯亚磺酰亚胺

Database IDs

• CAS Number: 60933-65-5; 33903-50-3
• MDL Number: MFCD00151460; MFCD00151461
• PubChem SID: 162236263; 24885864; 24846215
• PubChem CID: 25036286

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8244018
• LogD (pH = 7.4): 0.826193
• Log P: 0.82621586
• Molar Refractivity: 41.1833 cm^3
• Polarizability: 16.964518 Å^3
• Polar Surface Area: 40.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D +28.5±3°, c = 1 in acetonitrile; [α]/D -28.5±3, c = 1 in acetonitrile

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0%; ≥99.0% (GC)
• Empirical Formula (Hill Notation): C7H9NOS

DETAILS

Sigma Aldrich - 68916

Other Notes
A new class of C1-symmetric monosulfoximine ligands for enantioselective hetero Diels-Alder reactions: quinoline-based C1-symmetric sulfoximines lead to cycloadducts with up to 96% ee1
Packaging
1 g in poly tube
250 mg in poly bottle

Toronto Research Chemicals - M320620

A new ligand for assymmetric catalysis.