4-(benzenesulfonyl)benzaldehyde

• ChemBase ID: 22481
• Molecular Formular: C13H10O3S
• Molecular Mass: 246.2817
• Monoisotopic Mass: 246.03506518
• SMILES: C(=O)c1ccc(cc1)S(=O)(=O)c1ccccc1
• Canonical SMILES: O=Cc1ccc(cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H10O3S/c14-10-11-6-8-13(9-7-11)17(15,16)12-4-2-1-3-5-12/h1-10H
• InChIKey: OFZOVFCBBFJMNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzenesulfonyl)benzaldehyde
• IUPAC Traditional name: 4-(benzenesulfonyl)benzaldehyde
• Synonyms: 4-(Benzenesulfonyl)benzaldehyde; 4-(Benzenesulphonyl)benzaldehyde

Database IDs

• MDL Number: MFCD00444612
• PubChem SID: 160985788
• PubChem CID: 14417477

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6405828
• LogD (pH = 7.4): 2.6405828
• Log P: 2.6405828
• Molar Refractivity: 66.1742 cm^3
• Polarizability: 26.276249 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; 124 - 126 oC

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false