2-cyano-5-fluorobenzene-1-sulfonyl chloride

• ChemBase ID: 291660
• Molecular Formular: C7H3ClFNO2S
• Molecular Mass: 219.6206232
• Monoisotopic Mass: 218.95570524
• SMILES: O=S(=O)(c1cc(F)ccc1C#N)Cl
• Canonical SMILES: N#Cc1ccc(cc1S(=O)(=O)Cl)F
• InChI: InChI=1S/C7H3ClFNO2S/c8-13(11,12)7-3-6(9)2-1-5(7)4-10/h1-3H
• InChIKey: WGFLZPKSPVMZOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-5-fluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-cyano-5-fluorobenzenesulfonyl chloride
• Synonyms: 2-Cyano-5-fluorobenzene-1-sulfonyl chloride

Database IDs

• CAS Number: 612541-15-8
• MDL Number: MFCD18394022
• PubChem SID: 180677191
• PubChem CID: 55280153

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.918347
• LogD (pH = 7.4): 1.918347
• Log P: 1.918347
• Molar Refractivity: 46.1902 cm^3
• Polarizability: 18.084421 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%