2-chloro-4-fluoro-5-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 256548
• Molecular Formular: C6H2Cl2FNO4S
• Molecular Mass: 274.0537832
• Monoisotopic Mass: 272.90656213
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1Cl)F)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(c(cc1F)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C6H2Cl2FNO4S/c7-3-1-4(9)5(10(11)12)2-6(3)15(8,13)14/h1-2H
• InChIKey: QQYXMCLSCRSLQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoro-5-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-chloro-4-fluoro-5-nitrobenzenesulfonyl chloride
• Synonyms: 2-chloro-4-fluoro-5-nitrobenzenesulfonyl chloride

Database IDs

• MDL Number: MFCD10686916
• PubChem SID: 164312458
• PubChem CID: 11659109

CALCULATED PROPERTIES

• Acid pKa: 18.109823
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6062796
• LogD (pH = 7.4): 2.6062796
• Log P: 2.6062796
• Molar Refractivity: 52.5981 cm^3
• Polarizability: 20.367666 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): 0.469

Product Information

• Purity: 95%