4-(diethoxyphosphoryl)phenyl methanesulfonate

• ChemBase ID: 74945
• Molecular Formular: C11H17O6PS
• Molecular Mass: 308.287841
• Monoisotopic Mass: 308.04834589
• SMILES: P(=O)(c1ccc(cc1)OS(=O)(=O)C)(OCC)OCC
• Canonical SMILES: CCOP(=O)(c1ccc(cc1)OS(=O)(=O)C)OCC
• InChI: InChI=1S/C11H17O6PS/c1-4-15-18(12,16-5-2)11-8-6-10(7-9-11)17-19(3,13)14/h6-9H,4-5H2,1-3H3
• InChIKey: YRROAECJPUDQID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diethoxyphosphoryl)phenyl methanesulfonate
• IUPAC Traditional name: 4-(diethoxyphosphoryl)phenyl methanesulfonate
• Synonyms: 4-Diethylphosphono-(O-methanesulphonyl)phenol

Database IDs

• MDL Number: MFCD04038928
• PubChem SID: 162039863
• PubChem CID: 2773733

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7757
• LogD (pH = 7.4): 1.7757
• Log P: 1.7757
• Molar Refractivity: 70.4416 cm^3
• Polarizability: 29.148218 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true