(E)-N'-(2,5-dibromobenzenesulfonyl)ethenimidamide

• ChemBase ID: 261799
• Molecular Formular: C8H8Br2N2O2S
• Molecular Mass: 356.03432
• Monoisotopic Mass: 353.86732251
• SMILES: S(=O)(=O)(/N=C(/N)\C)c1cc(ccc1Br)Br
• Canonical SMILES: C/C(=N\S(=O)(=O)c1cc(Br)ccc1Br)/N
• InChI: InChI=1S/C8H8Br2N2O2S/c1-5(11)12-15(13,14)8-4-6(9)2-3-7(8)10/h2-4H,1H3,(H2,11,12)
• InChIKey: BJMPAQHMMNHKGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-(2,5-dibromobenzenesulfonyl)ethenimidamide
• IUPAC Traditional name: (E)-N'-(2,5-dibromobenzenesulfonyl)ethenimidamide
• Synonyms: N'-[(2,5-dibromobenzene)sulfonyl]ethanimidamide

Database IDs

• MDL Number: MFCD12912993
• PubChem SID: 164317709
• PubChem CID: 45791902

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7230852
• LogD (pH = 7.4): 1.7231146
• Log P: 1.723115
• Molar Refractivity: 65.0066 cm^3
• Polarizability: 26.036276 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 2.468

Product Information

• Purity: 95%