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

• ChemBase ID: 7052
• Molecular Formular: C6H2Cl2F2O2S
• Molecular Mass: 247.0466864
• Monoisotopic Mass: 245.9120621
• SMILES: c1(c(cc(c(c1)F)S(=O)(=O)Cl)F)Cl
• Canonical SMILES: Fc1cc(c(cc1Cl)F)S(=O)(=O)Cl
• InChI: InChI=1S/C6H2Cl2F2O2S/c7-3-1-5(10)6(2-4(3)9)13(8,11)12/h1-2H
• InChIKey: RONRQDJNXCXAOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 286932-78-3
• MDL Number: MFCD02091386
• PubChem SID: 160970359
• PubChem CID: 2773525

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: 18.122831 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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