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

• ChemBase ID: 260387
• Molecular Formular: C6H3BrClNO4S
• Molecular Mass: 300.51432
• Monoisotopic Mass: 298.86546826
• SMILES: S(=O)(=O)(c1cc(c([N+](=O)[O-])cc1)Br)Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1Br)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3BrClNO4S/c7-5-3-4(14(8,12)13)1-2-6(5)9(10)11/h1-3H
• InChIKey: PVMIFAHAVZOCIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197192
• PubChem SID: 164316297
• PubChem CID: 45791566

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6282856
• LogD (pH = 7.4): 2.6282856
• Log P: 2.6282856
• Molar Refractivity: 55.1997 cm^3
• Polarizability: 21.565361 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 0.576

Product Information

• Purity: 95%