1-bromo-2-(ethanesulfonyl)-4-nitrobenzene

• ChemBase ID: 285546
• Molecular Formular: C8H8BrNO4S
• Molecular Mass: 294.12242
• Monoisotopic Mass: 292.93574074
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1Br)CC
• Canonical SMILES: CCS(=O)(=O)c1cc(ccc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C8H8BrNO4S/c1-2-15(13,14)8-5-6(10(11)12)3-4-7(8)9/h3-5H,2H2,1H3
• InChIKey: XPMNZZRLMMHEIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(ethanesulfonyl)-4-nitrobenzene
• IUPAC Traditional name: 1-bromo-2-(ethanesulfonyl)-4-nitrobenzene
• Synonyms: 1-bromo-2-(ethanesulfonyl)-4-nitrobenzene

Database IDs

• MDL Number: MFCD21602549
• PubChem SID: 180671077
• PubChem CID: 73994704

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0312884
• LogD (pH = 7.4): 2.0312884
• Log P: 2.0312884
• Molar Refractivity: 59.6747 cm^3
• Polarizability: 23.11831 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.95

Product Information

• Purity: 95%