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

• ChemBase ID: 229316
• Molecular Formular: C13H9Cl2NO2S
• Molecular Mass: 314.18706
• Monoisotopic Mass: 312.97310489
• SMILES: S(=O)(=O)(/N=C(\c1ccccc1)/Cl)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)/N=C(\c1ccccc1)/Cl
• InChI: InChI=1S/C13H9Cl2NO2S/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: JMSIBHGFTPRKEN-DTQAZKPQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4513-26-2
• MDL Number: MFCD02330841
• PubChem SID: 164285226
• PubChem CID: 5940373

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9269345
• LogD (pH = 7.4): 3.9269345
• Log P: 3.9269345
• Molar Refractivity: 77.1505 cm^3
• Polarizability: 30.370789 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%