2-(4-methylbenzenesulfonyl)benzaldehyde

• ChemBase ID: 22547
• Molecular Formular: C14H12O3S
• Molecular Mass: 260.30828
• Monoisotopic Mass: 260.05071524
• SMILES: C(=O)c1c(cccc1)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: O=Cc1ccccc1S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C14H12O3S/c1-11-6-8-13(9-7-11)18(16,17)14-5-3-2-4-12(14)10-15/h2-10H,1H3
• InChIKey: ORSXVDXFBGUMIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylbenzenesulfonyl)benzaldehyde
• IUPAC Traditional name: 2-(4-methylbenzenesulfonyl)benzaldehyde
• Synonyms: 2-[(4-Methylphenyl)sulfonyl]benzaldehyde

Database IDs

• MDL Number: MFCD03998747
• PubChem SID: 160985854
• PubChem CID: 894361

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.154004
• LogD (pH = 7.4): 3.154004
• Log P: 3.154004
• Molar Refractivity: 71.2154 cm^3
• Polarizability: 28.043148 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false