4-methanesulfonylbenzaldehyde

• ChemBase ID: 10067
• Molecular Formular: C8H8O3S
• Molecular Mass: 184.21232
• Monoisotopic Mass: 184.01941512
• SMILES: S(=O)(=O)(C)c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C8H8O3S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-6H,1H3
• InChIKey: PSVPUHBSBYJSMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonylbenzaldehyde
• IUPAC Traditional name: 4-methanesulfonylbenzaldehyde
• Synonyms: 4-Methylsulfonylbenzaldehyde; 4-(Methylsulphonyl)benzaldehyde 98%; 4-(Methylsulfonyl)benzaldehyde; 4-methanesulfonylbenzaldehyde

Database IDs

• CAS Number: 231291-14-8; 5398-77-6
• MDL Number: MFCD00216485
• PubChem SID: 160973374
• PubChem CID: 220376

CALCULATED PROPERTIES

• Acid pKa: 19.674334
• 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: 18.229858 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-161°C; 156-159°C; 159 - 161°C
• Hydrophobicity(logP): 0.423

Safety Information

• Storage Warning: Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%