(4-chloro-2-cyanophenyl)methanesulfonyl chloride

• ChemBase ID: 246844
• Molecular Formular: C8H5Cl2NO2S
• Molecular Mass: 250.1018
• Monoisotopic Mass: 248.94180477
• SMILES: S(=O)(=O)(Cc1c(C#N)cc(cc1)Cl)Cl
• Canonical SMILES: N#Cc1cc(Cl)ccc1CS(=O)(=O)Cl
• InChI: InChI=1S/C8H5Cl2NO2S/c9-8-2-1-6(5-14(10,12)13)7(3-8)4-11/h1-3H,5H2
• InChIKey: DBZUNKUCNWEEKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-2-cyanophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (4-chloro-2-cyanophenyl)methanesulfonyl chloride
• Synonyms: (4-chloro-2-cyanophenyl)methanesulfonyl chloride

Database IDs

• PubChem SID: 164302754
• PubChem CID: 71758087

CALCULATED PROPERTIES

• Acid pKa: 16.99545
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.141826
• LogD (pH = 7.4): 2.141826
• Log P: 2.141826
• Molar Refractivity: 55.366 cm^3
• Polarizability: 22.074501 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 0.721

Product Information

• Purity: 95%