[fluoro(phenyl)methyl][(4-methylbenzenesulfonyl)imino]phenyl-λ6-sulfanone

• ChemBase ID: 144189
• Molecular Formular: C20H18FNO3S2
• Molecular Mass: 403.4902232
• Monoisotopic Mass: 403.07121366
• SMILES: Cc1ccc(cc1)S(=O)(=O)N=S(=O)(c1ccccc1)C(c1ccccc1)F
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N=S(=O)(C(c1ccccc1)F)c1ccccc1
• InChI: InChI=1S/C20H18FNO3S2/c1-16-12-14-19(15-13-16)27(24,25)22-26(23,18-10-6-3-7-11-18)20(21)17-8-4-2-5-9-17/h2-15,20H,1H3
• InChIKey: ZAGQEXRRSCLLFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [fluoro(phenyl)methyl][(4-methylbenzenesulfonyl)imino]phenyl-λ^6-sulfanone
• IUPAC Traditional name: [fluoro(phenyl)methyl][(4-methylbenzenesulfonyl)imino]phenyl-λ^6-sulfanone
• Synonyms: N-[(fluorophenylmethyl)oxidophenyl-λ4-sulfanylidene]-4-methyl-benzenesulfonamide; S-(α-Fluorobenzyl)-S-phenyl-N-(p-tolylsulfonyl)sulfoximine

Database IDs

• CAS Number: 1260143-68-7
• MDL Number: MFCD18910698
• PubChem SID: 162238406
• PubChem CID: 44632410

CALCULATED PROPERTIES

• Acid pKa: 18.498138
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9647217
• LogD (pH = 7.4): 4.9647217
• Log P: 4.9647217
• Molar Refractivity: 104.0706 cm^3
• Polarizability: 41.733913 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-154 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C20H18FNO3S2

DETAILS

Sigma Aldrich - 730416

Packaging
1 g in glass bottle
Application
Reagent in efficient synthesis and ring-opening reactions of monofluorinated epoxides derived from α-fluorosulfoximines1