3,4-dimethyl-5-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 250726
• Molecular Formular: C8H8ClNO4S
• Molecular Mass: 249.67142
• Monoisotopic Mass: 248.98625642
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(c(c1)C)C)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1C)C)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8ClNO4S/c1-5-3-7(15(9,13)14)4-8(6(5)2)10(11)12/h3-4H,1-2H3
• InChIKey: LCWYOBCPIMJWSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-5-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3,4-dimethyl-5-nitrobenzenesulfonyl chloride
• Synonyms: 3,4-dimethyl-5-nitrobenzenesulfonyl chloride

Database IDs

• MDL Number: MFCD07687268
• PubChem SID: 164306636
• PubChem CID: 16226804

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: 21.933836 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 0.781

Product Information

• Purity: 95%