4-bromo-2-methanesulfonyl-1-nitrobenzene

• ChemBase ID: 240912
• Molecular Formular: C7H6BrNO4S
• Molecular Mass: 280.09584
• Monoisotopic Mass: 278.92009068
• SMILES: c1(c([N+](=O)[O-])ccc(c1)Br)S(=O)(=O)C
• Canonical SMILES: Brc1ccc(c(c1)S(=O)(=O)C)[N+](=O)[O-]
• InChI: InChI=1S/C7H6BrNO4S/c1-14(12,13)7-4-5(8)2-3-6(7)9(10)11/h2-4H,1H3
• InChIKey: MJIYRXLQEHKRLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methanesulfonyl-1-nitrobenzene
• IUPAC Traditional name: 4-bromo-2-methanesulfonyl-1-nitrobenzene
• Synonyms: 4-bromo-2-methanesulfonyl-1-nitrobenzene

Database IDs

• MDL Number: MFCD22565863
• PubChem SID: 164296822
• PubChem CID: 71756659

CALCULATED PROPERTIES

• Acid pKa: 19.490557
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5222912
• LogD (pH = 7.4): 1.5222912
• Log P: 1.5222912
• Molar Refractivity: 55.0091 cm^3
• Polarizability: 21.32879 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 1.421

Product Information

• Purity: 95%