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

• ChemBase ID: 7403
• Molecular Formular: C6H2Cl2F2O2S
• Molecular Mass: 247.0466864
• Monoisotopic Mass: 245.9120621
• SMILES: c1(c(cc(c(c1)Cl)S(=O)(=O)Cl)F)F
• Canonical SMILES: Fc1cc(Cl)c(cc1F)S(=O)(=O)Cl
• InChI: InChI=1S/C6H2Cl2F2O2S/c7-3-1-4(9)5(10)2-6(3)13(8,11)12/h1-2H
• InChIKey: NITODZKOCXPBBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 67475-58-5
• MDL Number: MFCD02091388
• PubChem SID: 160970710
• PubChem CID: 2773523

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: 18.113363 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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