2,6-dichloro-4-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 257861
• Molecular Formular: C6H2Cl3NO4S
• Molecular Mass: 290.50838
• Monoisotopic Mass: 288.87701159
• SMILES: S(=O)(=O)(c1c(cc([N+](=O)[O-])cc1Cl)Cl)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(c(c1)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C6H2Cl3NO4S/c7-4-1-3(10(11)12)2-5(8)6(4)15(9,13)14/h1-2H
• InChIKey: IBDGAHVHISUVDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,6-dichloro-4-nitrobenzenesulfonyl chloride
• Synonyms: 2,6-dichloro-4-nitrobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09738804
• PubChem SID: 164313771
• PubChem CID: 12661485

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: 57.1865 cm^3
• Polarizability: 22.503124 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 1.339

Product Information

• Purity: 95%