4-(2-methanesulfinylphenyl)benzaldehyde

• ChemBase ID: 42903
• Molecular Formular: C14H12O2S
• Molecular Mass: 244.30888
• Monoisotopic Mass: 244.05580062
• SMILES: c1(S(=O)C)c(c2ccc(C=O)cc2)cccc1
• Canonical SMILES: O=Cc1ccc(cc1)c1ccccc1S(=O)C
• InChI: InChI=1S/C14H12O2S/c1-17(16)14-5-3-2-4-13(14)12-8-6-11(10-15)7-9-12/h2-10H,1H3
• InChIKey: SCIJKDIZGGPJFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methanesulfinylphenyl)benzaldehyde
• IUPAC Traditional name: 4-(2-methanesulfinylphenyl)benzaldehyde
• Synonyms: 2'-(Methylsulfinyl)[1,1'-biphenyl]-4-carbaldehyde

Database IDs

• MDL Number: MFCD09972222
• PubChem SID: 162047666
• PubChem CID: 43811185

CALCULATED PROPERTIES

• Acid pKa: 19.330652
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0663881
• LogD (pH = 7.4): 2.0663881
• Log P: 2.0663881
• Molar Refractivity: 72.1398 cm^3
• Polarizability: 28.64762 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 124 °C; 123-124°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%