2-(benzenesulfonyl)benzaldehyde

• ChemBase ID: 22030
• Molecular Formular: C13H10O3S
• Molecular Mass: 246.2817
• Monoisotopic Mass: 246.03506518
• SMILES: c1cccc(c1)S(=O)(=O)c1c(cccc1)C=O
• Canonical SMILES: O=Cc1ccccc1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H10O3S/c14-10-11-6-4-5-9-13(11)17(15,16)12-7-2-1-3-8-12/h1-10H
• InChIKey: CWKMIEALBOKDCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzenesulfonyl)benzaldehyde
• IUPAC Traditional name: 2-(benzenesulfonyl)benzaldehyde
• Synonyms: 2-(Benzenesulphonyl)benzaldehyde; 2-(Benzenesulfonyl)benzaldehyde

Database IDs

• CAS Number: 126076-76-4
• MDL Number: MFCD01025569
• PubChem SID: 160985337
• PubChem CID: 640916

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: 26.278822 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-92°C

Safety Information

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