4,5-dimethyl-2-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 254286
• Molecular Formular: C8H8ClNO4S
• Molecular Mass: 249.67142
• Monoisotopic Mass: 248.98625642
• SMILES: c1(S(=O)(=O)Cl)c([N+](=O)[O-])cc(c(c1)C)C
• Canonical SMILES: Cc1cc([N+](=O)[O-])c(cc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8ClNO4S/c1-5-3-7(10(11)12)8(4-6(5)2)15(9,13)14/h3-4H,1-2H3
• InChIKey: NKGRHPNUVQGZST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-2-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4,5-dimethyl-2-nitrobenzenesulfonyl chloride
• Synonyms: 4,5-dimethyl-2-nitrobenzenesulfonyl chloride

Database IDs

• MDL Number: MFCD08443345
• PubChem SID: 164310196
• PubChem CID: 16770076

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: 21.937298 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 0.861

Product Information

• Purity: 95%