4-(dimethylsulfamoyl)-2-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 254810
• Molecular Formular: C8H9ClN2O6S2
• Molecular Mass: 328.74986
• Monoisotopic Mass: 327.9590557
• SMILES: S(=O)(=O)(c1cc(c(S(=O)(=O)Cl)cc1)[N+](=O)[O-])N(C)C
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1S(=O)(=O)Cl)S(=O)(=O)N(C)C
• InChI: InChI=1S/C8H9ClN2O6S2/c1-10(2)19(16,17)6-3-4-8(18(9,14)15)7(5-6)11(12)13/h3-5H,1-2H3
• InChIKey: JMPGNWKXMDCHET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylsulfamoyl)-2-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(dimethylsulfamoyl)-2-nitrobenzenesulfonyl chloride
• Synonyms: 4-[(dimethylamino)sulfonyl]-2-nitrobenzenesulfonyl chloride

Database IDs

• MDL Number: MFCD09863383
• PubChem SID: 164310720
• PubChem CID: 42947700

CALCULATED PROPERTIES

• Acid pKa: 18.902819
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.91291595
• LogD (pH = 7.4): 0.91291595
• Log P: 0.91291595
• Molar Refractivity: 69.5282 cm^3
• Polarizability: 27.56416 Å^3
• Polar Surface Area: 117.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): -0.892

Product Information

• Purity: 95%