2-(benzyloxy)-5-formylphenyl 4-methylcyclohexa-1,3-diene-1-sulfonate

• ChemBase ID: 161788
• Molecular Formular: C21H20O5S
• Molecular Mass: 384.4455
• Monoisotopic Mass: 384.10314474
• SMILES: c1c(c(cc(c1)C=O)OS(=O)(=O)C1=CC=C(CC1)C)OCc1ccccc1
• Canonical SMILES: O=Cc1ccc(c(c1)OS(=O)(=O)C1=CC=C(CC1)C)OCc1ccccc1
• InChI: InChI=1S/C21H20O5S/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/h2-7,9-10,12-14H,8,11,15H2,1H3
• InChIKey: RAEMWWMFRHJUPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-5-formylphenyl 4-methylcyclohexa-1,3-diene-1-sulfonate
• IUPAC Traditional name: 2-(benzyloxy)-5-formylphenyl 4-methylcyclohexa-1,3-diene-1-sulfonate
• Synonyms: 3-[[(4-Methylphenyl)sulfonyl]oxy]-4-(phenylmethoxy)benzaldehyde; 4-(Benzyloxy)-3-hydroxybenzaldehyde p-Toluenesulfonate

Database IDs

• CAS Number: 65615-20-5
• PubChem SID: 162255923
• PubChem CID: 29973628

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.159871
• LogD (pH = 7.4): 4.159871
• Log P: 4.159871
• Molar Refractivity: 106.7288 cm^3
• Polarizability: 40.851856 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Solid