2-(benzyloxy)-5-(cyanomethyl)phenyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 178782
• Molecular Formular: C22H19NO4S
• Molecular Mass: 393.45556
• Monoisotopic Mass: 393.10347909
• SMILES: c1c(c(cc(c1)CC#N)OS(=O)(=O)c1ccc(cc1)C)OCc1ccccc1
• Canonical SMILES: N#CCc1ccc(c(c1)OS(=O)(=O)c1ccc(cc1)C)OCc1ccccc1
• InChI: InChI=1S/C22H19NO4S/c1-17-7-10-20(11-8-17)28(24,25)27-22-15-18(13-14-23)9-12-21(22)26-16-19-5-3-2-4-6-19/h2-12,15H,13,16H2,1H3
• InChIKey: WFOPMHYXJZPWIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-5-(cyanomethyl)phenyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-(benzyloxy)-5-(cyanomethyl)phenyl 4-methylbenzenesulfonate
• Synonyms: 3-[[(4-methylphenyl)sulfonyl]oxy]-4-(phenylmethoxy)benzeneacetonitrile; [4-(Benzyloxy)-3-hydroxyphenyl]acetonitrile p-Toluenesulfonate; 3-Tosyloxy-4-benzyloxybenzyl Cyanide

Database IDs

• CAS Number: 65615-26-1
• PubChem SID: 164234692
• PubChem CID: 29987539

CALCULATED PROPERTIES

• Acid pKa: 13.359302
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.965992
• LogD (pH = 7.4): 4.9659915
• Log P: 4.965992
• Molar Refractivity: 107.3443 cm^3
• Polarizability: 42.111168 Å^3
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Brown Solid