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

• ChemBase ID: 257842
• Molecular Formular: C6H2Cl3NO4S
• Molecular Mass: 290.50838
• Monoisotopic Mass: 288.87701159
• SMILES: c1(c(S(=O)(=O)Cl)c(cc(c1)Cl)Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1cc(Cl)c(c(c1)[N+](=O)[O-])S(=O)(=O)Cl
• InChI: InChI=1S/C6H2Cl3NO4S/c7-3-1-4(8)6(15(9,13)14)5(2-3)10(11)12/h1-2H
• InChIKey: MCZHNTYAIXGENI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09733327
• PubChem SID: 164313752
• PubChem CID: 16786567

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: 22.486069 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 221°C
• Hydrophobicity(logP): 1.339

Product Information

• Purity: 95%