4,5-dichloro-2-fluorobenzene-1-sulfonyl chloride

• ChemBase ID: 99877
• Molecular Formular: C6H2Cl3FO2S
• Molecular Mass: 263.5012832
• Monoisotopic Mass: 261.88251156
• SMILES: S(=O)(=O)(c1c(cc(c(c1)Cl)Cl)F)Cl
• Canonical SMILES: Fc1cc(Cl)c(cc1S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C6H2Cl3FO2S/c7-3-1-5(10)6(2-4(3)8)13(9,11)12/h1-2H
• InChIKey: ASIHENVNFXQLOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-fluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4,5-dichloro-2-fluorobenzenesulfonyl chloride
• Synonyms: 1-(Chlorosulphonyl)-4,5-dichloro-2-fluorobenzene; 4,5-Dichloro-2-fluorobenzenesulphonyl chloride 97%

Database IDs

• MDL Number: MFCD03094453
• PubChem SID: 162086124
• PubChem CID: 2774013

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2703402
• LogD (pH = 7.4): 3.2703402
• Log P: 3.2703402
• Molar Refractivity: 50.0782 cm^3
• Polarizability: 20.228039 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-57.5°C

Safety Information

• Storage Warning: Corrosive