(3-formylphenyl)methanesulfonyl chloride

• ChemBase ID: 814290
• Molecular Formular: C8H7ClO3S
• Molecular Mass: 218.65738
• Monoisotopic Mass: 217.98044276
• SMILES: C(S(=O)(=O)Cl)c1cc(ccc1)C=O
• Canonical SMILES: O=Cc1cccc(c1)CS(=O)(=O)Cl
• InChI: InChI=1S/C8H7ClO3S/c9-13(11,12)6-8-3-1-2-7(4-8)5-10/h1-5H,6H2
• InChIKey: NVOOBLABYHPBQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-formylphenyl)methanesulfonyl chloride
• IUPAC Traditional name: (3-formylphenyl)methanesulfonyl chloride
• Synonyms: (3-formylphenyl)methanesulfonyl chloride

Database IDs

• CAS Number: 1196153-71-5

CALCULATED PROPERTIES

• Acid pKa: 18.25421
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3941875
• LogD (pH = 7.4): 1.3941875
• Log P: 1.3941875
• Molar Refractivity: 51.4236 cm^3
• Polarizability: 20.20945 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%