1-({2-[(diphenylphosphoroso)methoxy]ethoxy}sulfonyl)-4-methylbenzene

• ChemBase ID: 120473
• Molecular Formular: C22H23O5PS
• Molecular Mass: 430.453781
• Monoisotopic Mass: 430.10038147
• SMILES: S(=O)(=O)(c1ccc(cc1)C)OCCOCP(=O)(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCCOCP(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H23O5PS/c1-19-12-14-22(15-13-19)29(24,25)27-17-16-26-18-28(23,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15H,16-18H2,1H3
• InChIKey: DANKMLZFJAUILQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[(diphenylphosphoroso)methoxy]ethoxy}sulfonyl)-4-methylbenzene
• IUPAC Traditional name: 1-{2-[(diphenylphosphoroso)methoxy]ethoxysulfonyl}-4-methylbenzene
• Synonyms: 2-((diphenylphosphoryl)methoxy)ethyl 4-methylbenzenesulfonate

Database IDs

• PubChem SID: 162214826
• PubChem CID: 1850475

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1783
• LogD (pH = 7.4): 5.1783
• Log P: 5.1783
• Molar Refractivity: 113.563 cm^3
• Polarizability: 45.736416 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false