[(benzenesulfinyl)methyl]benzene

• ChemBase ID: 109849
• Molecular Formular: C13H12OS
• Molecular Mass: 216.29878
• Monoisotopic Mass: 216.060886
• SMILES: O=S(Cc1ccccc1)c1ccccc1
• Canonical SMILES: O=S(c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C13H12OS/c14-15(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2
• InChIKey: FBPGAWABXWMRAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(benzenesulfinyl)methyl]benzene
• IUPAC Traditional name: [(benzenesulfinyl)methyl]benzene
• Synonyms: BENZYL PHENYL SULFOXIDE

Database IDs

• PubChem SID: 162106317
• PubChem CID: 239581

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5833228
• LogD (pH = 7.4): 2.5833228
• Log P: 2.5833228
• Molar Refractivity: 65.0044 cm^3
• Polarizability: 25.390614 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212786

MP Biomedicals Rare Chemical collection