bis(propan-2-yl) {[bis(propan-2-yloxy)phosphoryl][(4-chlorophenyl)sulfanyl]methyl}phosphonate

• ChemBase ID: 164572
• Molecular Formular: C19H33ClO6P2S
• Molecular Mass: 486.927242
• Monoisotopic Mass: 486.11616072
• SMILES: C(Sc1ccc(cc1)Cl)(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C
• Canonical SMILES: CC(OP(=O)(C(P(=O)(OC(C)C)OC(C)C)Sc1ccc(cc1)Cl)OC(C)C)C
• InChI: InChI=1S/C19H33ClO6P2S/c1-13(2)23-27(21,24-14(3)4)19(29-18-11-9-17(20)10-12-18)28(22,25-15(5)6)26-16(7)8/h9-16,19H,1-8H3
• InChIKey: UHDQXYNMXUABLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(propan-2-yl) {[bis(propan-2-yloxy)phosphoryl][(4-chlorophenyl)sulfanyl]methyl}phosphonate
• IUPAC Traditional name: diisopropyl [(4-chlorophenyl)sulfanyl](diisopropoxyphosphoryl)methylphosphonate
• Synonyms: [[(4-Chlorophenyl)thio]methylene]bis-phosphonic Acid Tetrakis(1-methylethyl) Ester; Tetraisopropyl (4-chlorophenylthiomethylene)bisphosphonate; [(4-Chlorophenyl)thiomethylene]biphosphonic Acid, Tetraisopropyl Ester

Database IDs

• CAS Number: 89987-31-5
• PubChem SID: 162258707
• PubChem CID: 13305327

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.5531955
• LogD (pH = 7.4): 6.5531955
• Log P: 6.5531955
• Molar Refractivity: 119.7059 cm^3
• Polarizability: 48.60909 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - C379635

A intermediate in the synthesis of Tilduronic Acid, a biphosphonate bone resorption inhibitor.