3-methyl-4-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 275143
• Molecular Formular: C7H6ClNO4S
• Molecular Mass: 235.64484
• Monoisotopic Mass: 234.97060636
• SMILES: S(=O)(=O)(c1cc(c([N+](=O)[O-])cc1)C)Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C7H6ClNO4S/c1-5-4-6(14(8,12)13)2-3-7(5)9(10)11/h2-4H,1H3
• InChIKey: BSTFFQWSGXDOOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-methyl-4-nitrobenzenesulfonyl chloride
• Synonyms: 3-methyl-4-nitrobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD16084562
• PubChem SID: 164331053
• PubChem CID: 14688381

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3729544
• LogD (pH = 7.4): 2.3729544
• Log P: 2.3729544
• Molar Refractivity: 52.6181 cm^3
• Polarizability: 20.194326 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 0.332

Product Information

• Purity: 95%