5-chloro-2,4-difluorobenzene-1-sulfonyl chloride

• ChemBase ID: 7043
• Molecular Formular: C6H2Cl2F2O2S
• Molecular Mass: 247.0466864
• Monoisotopic Mass: 245.9120621
• SMILES: c1(c(cc(c(c1)F)S(=O)(=O)Cl)Cl)F
• Canonical SMILES: Fc1cc(F)c(cc1S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C6H2Cl2F2O2S/c7-3-1-6(13(8,11)12)5(10)2-4(3)9/h1-2H
• InChIKey: XMNXVDULKLCZFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,4-difluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-chloro-2,4-difluorobenzenesulfonyl chloride
• Synonyms: 5-Chloro-2,4-difluorobenzenesulfonyl chloride; 5-Chloro-2,4-difluorobenzenesulphonyl chloride 97%; 5-Chloro-2,4-difluorobenzenesulfonylchloride

Database IDs

• CAS Number: 13656-57-0
• MDL Number: MFCD01940426
• PubChem SID: 160970350
• PubChem CID: 2773527

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8089974
• LogD (pH = 7.4): 2.8089974
• Log P: 2.8089974
• Molar Refractivity: 45.4898 cm^3
• Polarizability: 18.112692 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-45°C

Safety Information

• Storage Warning: CORROSIVE; Corrosive
• TSCA Listed: false

Product Information

• Purity: 97%