4-chloro-2-methanesulfonylbenzaldehyde

• ChemBase ID: 12281
• Molecular Formular: C8H7ClO3S
• Molecular Mass: 218.65738
• Monoisotopic Mass: 217.98044276
• SMILES: C(=O)c1c(cc(cc1)Cl)S(=O)(=O)C
• Canonical SMILES: O=Cc1ccc(cc1S(=O)(=O)C)Cl
• InChI: InChI=1S/C8H7ClO3S/c1-13(11,12)8-4-7(9)3-2-6(8)5-10/h2-5H,1H3
• InChIKey: LYCOENXVGOGBIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methanesulfonylbenzaldehyde
• IUPAC Traditional name: 4-chloro-2-methanesulfonylbenzaldehyde
• Synonyms: 5-Chloro-2-formylphenyl methyl sulphone; 4-Chloro-2-(methylsulphonyl)benzaldehyde; 4-Chloro-2-(methylsulfonyl)benzaldehyde

Database IDs

• CAS Number: 849035-76-3
• MDL Number: MFCD04037946
• PubChem SID: 160975588
• PubChem CID: 2761075

CALCULATED PROPERTIES

• Acid pKa: 19.603521
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1301013
• LogD (pH = 7.4): 1.1301013
• Log P: 1.1301013
• Molar Refractivity: 51.4504 cm^3
• Polarizability: 20.17063 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-114°C(dec); 112-114(dec.)°C

Safety Information

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