2-methanesulfonylbenzaldehyde

• ChemBase ID: 288254
• Molecular Formular: C8H8O3S
• Molecular Mass: 184.21232
• Monoisotopic Mass: 184.01941512
• SMILES: CS(=O)(=O)c1c(C=O)cccc1
• Canonical SMILES: O=Cc1ccccc1S(=O)(=O)C
• InChI: InChI=1S/C8H8O3S/c1-12(10,11)8-5-3-2-4-7(8)6-9/h2-6H,1H3
• InChIKey: HFOCAQPWSXBFFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonylbenzaldehyde
• IUPAC Traditional name: 2-methanesulfonylbenzaldehyde
• Synonyms: 2-Methylsulfonylbenzaldehyde

Database IDs

• CAS Number: 5395-89-1
• MDL Number: MFCD11052332
• PubChem SID: 180673785
• PubChem CID: 220377

CALCULATED PROPERTIES

• Acid pKa: 19.620628
• 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: 18.232397 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%