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

• ChemBase ID: 291699
• Molecular Formular: C7H3ClFNO2S
• Molecular Mass: 219.6206232
• Monoisotopic Mass: 218.95570524
• SMILES: O=S(=O)(c1cc(C#N)ccc1F)Cl
• Canonical SMILES: N#Cc1ccc(c(c1)S(=O)(=O)Cl)F
• InChI: InChI=1S/C7H3ClFNO2S/c8-13(11,12)7-3-5(4-10)1-2-6(7)9/h1-3H
• InChIKey: XLPGJVFDGAPUIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1101120-80-2
• MDL Number: MFCD18394026
• PubChem SID: 180677230
• PubChem CID: 55280060

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: 18.082293 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%