2-(diphenylphosphanyl)-N-[(R)-(2-methylpropyl)(oxo)phenyl-λ6-sulfanylidene]aniline

• ChemBase ID: 136221
• Molecular Formular: C28H28NOPS
• Molecular Mass: 457.566781
• Monoisotopic Mass: 457.16292215
• SMILES: CC(C)C[S@@](=Nc1ccccc1P(c1ccccc1)c1ccccc1)(=O)c1ccccc1
• Canonical SMILES: CC(C[S@@](=Nc1ccccc1P(c1ccccc1)c1ccccc1)(=O)c1ccccc1)C
• InChI: InChI=1S/C28H28NOPS/c1-23(2)22-32(30,26-18-10-5-11-19-26)29-27-20-12-13-21-28(27)31(24-14-6-3-7-15-24)25-16-8-4-9-17-25/h3-21,23H,22H2,1-2H3/t32-/m1/s1
• InChIKey: OSFUWEWCAFEOJO-JGCGQSQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diphenylphosphanyl)-N-[(R)-(2-methylpropyl)(oxo)phenyl-λ^6-sulfanylidene]aniline
• IUPAC Traditional name: 2-(diphenylphosphanyl)-N-[(R)-(2-methylpropyl)(oxo)phenyl-λ^6-sulfanylidene]aniline
• Synonyms: (R)-[2-(S-Isobutyl-S-phenylsulfoximinoyl)phenyl]diphenylphosphene; (R)-[2-(S-异丁基-S-苯基亚砜亚氨基)苯基]二苯基磷杂环戊二烯

Database IDs

• CAS Number: 1217481-62-3
• MDL Number: MFCD15144767
• PubChem SID: 162230492
• PubChem CID: 71309672

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.742386
• LogD (pH = 7.4): 7.7423997
• Log P: 7.7424
• Molar Refractivity: 138.0333 cm^3
• Polarizability: 54.03498 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 105-109 °C
• Optical Rotation: [α]22/D +113°, c = 0.5 in methylene chloride

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C28H28NOPS