(E)-N-(4-bromobenzenesulfonyl)benzene-1-carbonimidoyl chloride

• ChemBase ID: 229317
• Molecular Formular: C13H9BrClNO2S
• Molecular Mass: 358.63806
• Monoisotopic Mass: 356.92258921
• SMILES: S(=O)(=O)(/N=C(\c1ccccc1)/Cl)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)/N=C(\c1ccccc1)/Cl
• InChI: InChI=1S/C13H9BrClNO2S/c14-11-6-8-12(9-7-11)19(17,18)16-13(15)10-4-2-1-3-5-10/h1-9H/b16-13+
• InChIKey: CFRCKJJVYIMSFW-DTQAZKPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-(4-bromobenzenesulfonyl)benzene-1-carbonimidoyl chloride
• IUPAC Traditional name: (E)-N-(4-bromobenzenesulfonyl)benzene-1-carbonimidoyl chloride
• Synonyms: 4-Bromo-N-(chloro-phenyl-methylene)-benzenesulfonamide

Database IDs

• CAS Number: 4655-44-1
• MDL Number: MFCD00193583
• PubChem SID: 164285227
• PubChem CID: 5942520

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0916424
• LogD (pH = 7.4): 4.0916424
• Log P: 4.0916424
• Molar Refractivity: 79.9685 cm^3
• Polarizability: 31.308126 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%