3-bromo-4-methyl-5-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 285007
• Molecular Formular: C7H5BrClNO4S
• Molecular Mass: 314.5409
• Monoisotopic Mass: 312.88111833
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(c(c1)Br)C)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1C)Br)S(=O)(=O)Cl
• InChI: InChI=1S/C7H5BrClNO4S/c1-4-6(8)2-5(15(9,13)14)3-7(4)10(11)12/h2-3H,1H3
• InChIKey: SCOFBPIFCHKTSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-methyl-5-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-bromo-4-methyl-5-nitrobenzenesulfonyl chloride
• Synonyms: 3-bromo-4-methyl-5-nitrobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD16680703
• PubChem SID: 180670538
• PubChem CID: 56828808

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.141707
• LogD (pH = 7.4): 3.141707
• Log P: 3.141707
• Molar Refractivity: 60.2409 cm^3
• Polarizability: 23.272833 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 1.195

Product Information

• Purity: 95%