2-chloro-6-methanesulfonylbenzaldehyde

• ChemBase ID: 246728
• Molecular Formular: C8H7ClO3S
• Molecular Mass: 218.65738
• Monoisotopic Mass: 217.98044276
• SMILES: S(=O)(=O)(c1c(c(Cl)ccc1)C=O)C
• Canonical SMILES: O=Cc1c(Cl)cccc1S(=O)(=O)C
• InChI: InChI=1S/C8H7ClO3S/c1-13(11,12)8-4-2-3-7(9)6(8)5-10/h2-5H,1H3
• InChIKey: GZYLETUVWATVLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methanesulfonylbenzaldehyde
• IUPAC Traditional name: 2-chloro-6-methanesulfonylbenzaldehyde
• Synonyms: 2-chloro-6-methanesulfonylbenzaldehyde

Database IDs

• MDL Number: MFCD16619552
• PubChem SID: 164302638
• PubChem CID: 71758061

CALCULATED PROPERTIES

• Acid pKa: 19.606972
• 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: 20.181257 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 1.193

Product Information

• Purity: 95%