{4-[(4-methylphenyl)sulfanyl]phenyl}(phenyl)methanone

• ChemBase ID: 85701
• Molecular Formular: C20H16OS
• Molecular Mass: 304.40544
• Monoisotopic Mass: 304.09218613
• SMILES: S(c1ccc(cc1)C(=O)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Sc1ccc(cc1)C(=O)c1ccccc1
• InChI: InChI=1S/C20H16OS/c1-15-7-11-18(12-8-15)22-19-13-9-17(10-14-19)20(21)16-5-3-2-4-6-16/h2-14H,1H3
• InChIKey: DBHQYYNDKZDVTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4-methylphenyl)sulfanyl]phenyl}(phenyl)methanone
• IUPAC Traditional name: {4-[(4-methylphenyl)sulfanyl]phenyl}(phenyl)methanone
• Synonyms: [4-[(4-Methylphenyl)thio]phenyl]phenylmethanone; 4-(4-Methylphenylthio)benzophenone; 4-(4-Tolylthio)benzophenone; 4-(p-Tolylthio)benzophenone; 4-Benzoyl-4'-methyldiphenyl Thioether; Kayacure BMS; Phenyl (p-Tolylthio)phenyl Ketone; Quantacure BMS; Speedcure BMS; 4-Benzoyl-4'-methyldiphenyl Sulfide; {4-[(4-methylphenyl)thio]phenyl}(phenyl)methanone

Database IDs

• CAS Number: 83846-85-9
• MDL Number: MFCD00055651
• PubChem SID: 162072817
• PubChem CID: 174341

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.13477
• LogD (pH = 7.4): 6.13477
• Log P: 6.13477
• Molar Refractivity: 94.3588 cm^3
• Polarizability: 36.448757 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White to Off-White Solid
• Melting Point: 84-86°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B208215

A reagent for high performance polymer research.

REFERENCES

• Fouassier, J., et al.: Polymer, 36, 5005 (1995)