4-(4-methylbenzenesulfonyl)benzaldehyde

• ChemBase ID: 22546
• Molecular Formular: C14H12O3S
• Molecular Mass: 260.30828
• Monoisotopic Mass: 260.05071524
• SMILES: C(=O)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: O=Cc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C14H12O3S/c1-11-2-6-13(7-3-11)18(16,17)14-8-4-12(10-15)5-9-14/h2-10H,1H3
• InChIKey: JYKGJEKCKNHIPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09835170
• PubChem SID: 160985853
• PubChem CID: 11253973

CALCULATED PROPERTIES

• Molar Refractivity: 71.2154 cm^3
• Polarizability: 28.040567 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.154004
• LogD (pH = 7.4): 3.154004
• Log P: 3.154004

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false