4-chloro-3-sulfamoylbenzene-1-sulfonyl chloride

• ChemBase ID: 164149
• Molecular Formular: C6H5Cl2NO4S2
• Molecular Mass: 290.1442
• Monoisotopic Mass: 288.90370501
• SMILES: c1c(ccc(c1S(=O)(=O)N)Cl)S(=O)(=O)Cl
• Canonical SMILES: Clc1ccc(cc1S(=O)(=O)N)S(=O)(=O)Cl
• InChI: InChI=1S/C6H5Cl2NO4S2/c7-5-2-1-4(14(8,10)11)3-6(5)15(9,12)13/h1-3H,(H2,9,12,13)
• InChIKey: CADAUKUITLKLMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-sulfamoylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-chloro-3-sulfamoylbenzenesulfonyl chloride
• Synonyms: 3-(Aminosulfonyl)-4-chloro-benzenesulfonyl Chloride; 2-Chloro-5-(chlorosulfonyl)benzene Sulfonamide; NSC 350626; 2-Chloro-5-chlorosulphonyl Benzenesulfonamide

Database IDs

• CAS Number: 61450-06-4
• PubChem SID: 162258284
• PubChem CID: 100704

CALCULATED PROPERTIES

• Acid pKa: 8.660366
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1293584
• LogD (pH = 7.4): 1.1091207
• Log P: 1.1296242
• Molar Refractivity: 57.2149 cm^3
• Polarizability: 23.875286 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 1.5g in 28.5g of DMF Gives A Clear Pale Yellow Solution
• Apperance: Beige to Pale Brown Solid
• Melting Point: 186-187°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere