4-cyano-2-fluorobenzene-1-sulfonyl chloride

• ChemBase ID: 277767
• Molecular Formular: C7H3ClFNO2S
• Molecular Mass: 219.6206232
• Monoisotopic Mass: 218.95570524
• SMILES: S(=O)(=O)(c1c(cc(C#N)cc1)F)Cl
• Canonical SMILES: N#Cc1ccc(c(c1)F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3ClFNO2S/c8-13(11,12)7-2-1-5(4-10)3-6(7)9/h1-3H
• InChIKey: UYHVZXCIAQVHMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-2-fluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-cyano-2-fluorobenzenesulfonyl chloride
• Synonyms: 4-cyano-2-fluorobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD16093707
• PubChem SID: 164333677
• PubChem CID: 54594742

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: 18.083084 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): -0.254

Product Information

• Purity: 95%