4-methoxy-S-(4-methylphenyl)benzene-1-carbonimidoyl cyanide

• ChemBase ID: 75433
• Molecular Formular: C16H14N2O4S
• Molecular Mass: 330.35836
• Monoisotopic Mass: 330.06742794
• SMILES: O(S(=O)(=O)c1ccc(cc1)C)/N=C(/c1ccc(cc1)OC)\C#N
• Canonical SMILES: N#C/C(=N\OS(=O)(=O)c1ccc(cc1)C)/c1ccc(cc1)OC
• InChI: InChI=1S/C16H14N2O4S/c1-12-3-9-15(10-4-12)23(19,20)22-18-16(11-17)13-5-7-14(21-2)8-6-13/h3-10H,1-2H3
• InChIKey: PCXUSBICWPJFTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-S-(4-methylphenyl)benzene-1-carbonimidoyl cyanide
• IUPAC Traditional name: 4-methoxy-S-(4-methylphenyl)benzenecarbonimidoyl cyanide
• Synonyms: (Z,E)-2-(4-Methoxyphenyl){[((4-methylphenyl)sulphonyl)oxy]imino}acetonitrile; (Z,E)-2-(4-Methoxyphenyl)-2-[(4-methylphenylsulphonyl)oxyimino]acetonitrile 97%

Database IDs

• CAS Number: 82424-53-1
• MDL Number: MFCD08276894
• PubChem SID: 162040351
• PubChem CID: 13073187

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.8327909
• LogD (pH = 7.4): 3.8327909
• Log P: 3.8327909
• Molar Refractivity: 85.4626 cm^3
• Polarizability: 33.29109 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant