bis(propan-2-yl) [(4-methylbenzenesulfonyl)oxy]methanephosphonate

• ChemBase ID: 257249
• Molecular Formular: C14H23O6PS
• Molecular Mass: 350.367581
• Monoisotopic Mass: 350.09529609
• SMILES: S(=O)(=O)(OCP(=O)(OC(C)C)OC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(OP(=O)(OC(C)C)COS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C14H23O6PS/c1-11(2)19-21(15,20-12(3)4)10-18-22(16,17)14-8-6-13(5)7-9-14/h6-9,11-12H,10H2,1-5H3
• InChIKey: ZAAQMNVHSKISRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(propan-2-yl) [(4-methylbenzenesulfonyl)oxy]methanephosphonate
• IUPAC Traditional name: diisopropyl [(4-methylbenzenesulfonyl)oxy]methanephosphonate
• Synonyms: (diisopropoxyphosphoryl)methyl 4-methylbenzenesulfonate

Database IDs

• CAS Number: 35717-98-7
• MDL Number: MFCD06660915
• PubChem SID: 164313159
• PubChem CID: 10893487

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5302312
• LogD (pH = 7.4): 3.5302312
• Log P: 3.5302312
• Molar Refractivity: 84.0801 cm^3
• Polarizability: 34.56759 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.987

Product Information

• Purity: 95%