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

• ChemBase ID: 229318
• Molecular Formular: C14H12ClNO2S
• Molecular Mass: 293.76858
• Monoisotopic Mass: 293.02772731
• SMILES: S(=O)(=O)(/N=C(\c1ccccc1)/Cl)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)/N=C(\c1ccccc1)/Cl
• InChI: InChI=1S/C14H12ClNO2S/c1-11-7-9-13(10-8-11)19(17,18)16-14(15)12-5-3-2-4-6-12/h2-10H,1H3/b16-14+
• InChIKey: XMQBWYHUGRWJAT-JQIJEIRASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4513-27-3
• MDL Number: MFCD00189074
• PubChem SID: 164285228
• PubChem CID: 5920776

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.836311
• LogD (pH = 7.4): 3.836311
• Log P: 3.836311
• Molar Refractivity: 77.3869 cm^3
• Polarizability: 30.218567 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%