3-chloro-5-fluorobenzene-1-sulfonyl chloride

• ChemBase ID: 243329
• Molecular Formular: C6H3Cl2FO2S
• Molecular Mass: 229.0562232
• Monoisotopic Mass: 227.92148392
• SMILES: S(=O)(=O)(c1cc(cc(c1)Cl)F)Cl
• Canonical SMILES: Fc1cc(Cl)cc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3Cl2FO2S/c7-4-1-5(9)3-6(2-4)12(8,10)11/h1-3H
• InChIKey: DMJUAPPEXOKHSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-fluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-chloro-5-fluorobenzenesulfonyl chloride
• Synonyms: 3-chloro-5-fluorobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD13185437
• PubChem SID: 164299239
• PubChem CID: 50999524

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6662955
• LogD (pH = 7.4): 2.6662955
• Log P: 2.6662955
• Molar Refractivity: 45.2734 cm^3
• Polarizability: 18.201384 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.026

Product Information

• Purity: 95%