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

• ChemBase ID: 257862
• Molecular Formular: C8H8ClNO4S
• Molecular Mass: 249.67142
• Monoisotopic Mass: 248.98625642
• SMILES: S(=O)(=O)(c1c(c([N+](=O)[O-])ccc1C)C)Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1C)S(=O)(=O)Cl)C
• InChI: InChI=1S/C8H8ClNO4S/c1-5-3-4-7(10(11)12)6(2)8(5)15(9,13)14/h3-4H,1-2H3
• InChIKey: HVHKOZMKZKNUAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11650719
• PubChem SID: 164313772
• PubChem CID: 12474323

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.886376
• LogD (pH = 7.4): 2.886376
• Log P: 2.886376
• Molar Refractivity: 57.6593 cm^3
• Polarizability: 21.936655 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 0.831

Product Information

• Purity: 95%