2-chloro-5-fluoro-3-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 282173
• Molecular Formular: C6H2Cl2FNO4S
• Molecular Mass: 274.0537832
• Monoisotopic Mass: 272.90656213
• SMILES: S(=O)(=O)(c1c(c([N+](=O)[O-])cc(c1)F)Cl)Cl
• Canonical SMILES: Fc1cc([N+](=O)[O-])c(c(c1)S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C6H2Cl2FNO4S/c7-6-4(10(11)12)1-3(9)2-5(6)15(8,13)14/h1-2H
• InChIKey: UBLRMSYHDOKQMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-fluoro-3-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-chloro-5-fluoro-3-nitrobenzenesulfonyl chloride
• Synonyms: 2-chloro-5-fluoro-3-nitrobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD17167266
• PubChem SID: 180667704
• PubChem CID: 50987299

CALCULATED PROPERTIES

• Acid pKa: 18.488432
• 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: 20.387247 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.619

Product Information

• Purity: 95%