2,6-dichloro-3-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 800384
• Molecular Formular: C6H2Cl3NO4S
• Molecular Mass: 290.50838
• Monoisotopic Mass: 288.87701159
• SMILES: c1(c(c(ccc1Cl)[N+](=O)[O-])Cl)S(=O)(=O)Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1Cl)S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C6H2Cl3NO4S/c7-3-1-2-4(10(11)12)5(8)6(3)15(9,13)14/h1-2H
• InChIKey: KMRQWMSLMFLCKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,6-dichloro-3-nitrobenzenesulfonyl chloride
• Synonyms: 2,6-dichloro-3-nitrobenzene-1-sulfonyl chloride

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0676224
• LogD (pH = 7.4): 3.0676224
• Log P: 3.0676224
• Molar Refractivity: 56.1823 cm^3
• Polarizability: 22.529144 Å^3
• Polar Surface Area: 77.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%