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

• ChemBase ID: 161786
• Molecular Formular: C21H19ClO4S
• Molecular Mass: 402.89116
• Monoisotopic Mass: 402.06925777
• SMILES: c1c(c(cc(c1)CCl)OS(=O)(=O)c1ccc(cc1)C)OCc1ccccc1
• Canonical SMILES: ClCc1ccc(c(c1)OS(=O)(=O)c1ccc(cc1)C)OCc1ccccc1
• InChI: InChI=1S/C21H19ClO4S/c1-16-7-10-19(11-8-16)27(23,24)26-21-13-18(14-22)9-12-20(21)25-15-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3
• InChIKey: ROSUCHAZXOEERD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-5-(chloromethyl)phenyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-(benzyloxy)-5-(chloromethyl)phenyl 4-methylbenzenesulfonate
• Synonyms: 5-(Chloromethyl)-2-(phenylmethoxy)phenol 4-Methylbenzenesulfonate; 6-(Benzyloxy)-α-chloro-m-cresol p-Toluenesulfonate

Database IDs

• CAS Number: 65615-25-0
• PubChem SID: 162255921
• PubChem CID: 29973624

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.8575373
• LogD (pH = 7.4): 5.8575373
• Log P: 5.8575373
• Molar Refractivity: 106.9243 cm^3
• Polarizability: 42.249844 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid