4-(ethanesulfonyl)benzaldehyde

• ChemBase ID: 22480
• Molecular Formular: C9H10O3S
• Molecular Mass: 198.2389
• Monoisotopic Mass: 198.03506518
• SMILES: C(=O)c1ccc(cc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1)C=O
• InChI: InChI=1S/C9H10O3S/c1-2-13(11,12)9-5-3-8(7-10)4-6-9/h3-7H,2H2,1H3
• InChIKey: ZAYJHTQPWWNPHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethanesulfonyl)benzaldehyde
• IUPAC Traditional name: 4-(ethanesulfonyl)benzaldehyde
• Synonyms: 4-(Ethylsulphonyl)benzaldehyde; 4-Ethylsulfonylbenzaldehyde

Database IDs

• MDL Number: MFCD09264545
• PubChem SID: 160985787
• PubChem CID: 13214687

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0350538
• LogD (pH = 7.4): 1.0350538
• Log P: 1.0350538
• Molar Refractivity: 51.3112 cm^3
• Polarizability: 20.061995 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110 oC; 108-110°C

Safety Information

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