3-methanesulfonylbenzaldehyde

• ChemBase ID: 88127
• Molecular Formular: C8H8O3S
• Molecular Mass: 184.21232
• Monoisotopic Mass: 184.01941512
• SMILES: O=Cc1cccc(c1)S(=O)(=O)C
• Canonical SMILES: O=Cc1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C8H8O3S/c1-12(10,11)8-4-2-3-7(5-8)6-9/h2-6H,1H3
• InChIKey: OVSMURBVBQUOSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonylbenzaldehyde
• IUPAC Traditional name: 3-methanesulfonylbenzaldehyde
• Synonyms: 3-(Methylsulfonyl)benzaldehyde; 3-Formylphenyl methyl sulphone; 3-(Methylsulphonyl)benzaldehyde

Database IDs

• CAS Number: 43114-43-8
• MDL Number: MFCD11052329
• PubChem SID: 162075159
• PubChem CID: 13596602

CALCULATED PROPERTIES

• Acid pKa: 19.684889
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5260567
• LogD (pH = 7.4): 0.5260567
• Log P: 0.5260567
• Molar Refractivity: 46.6456 cm^3
• Polarizability: 18.229357 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88.7-89°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 97%