[(phenylsulfanyl)(phosphono)methyl]phosphonic acid

• ChemBase ID: 165853
• Molecular Formular: C7H10O6P2S
• Molecular Mass: 284.163222
• Monoisotopic Mass: 283.9673323
• SMILES: C(P(=O)(O)O)(P(=O)(O)O)Sc1ccccc1
• Canonical SMILES: OP(=O)(C(P(=O)(O)O)Sc1ccccc1)O
• InChI: InChI=1S/C7H10O6P2S/c8-14(9,10)7(15(11,12)13)16-6-4-2-1-3-5-6/h1-5,7H,(H2,8,9,10)(H2,11,12,13)
• InChIKey: VXXPFBLPDLBNGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(phenylsulfanyl)(phosphono)methyl]phosphonic acid
• IUPAC Traditional name: (phenylsulfanyl)(phosphono)methylphosphonic acid
• Synonyms: [(Phenylthio]methylene]bis[phosphonate] 2-Methyl-2-propanamine; Deschloro Tiludronic Acid 2-Methyl-2-propanamine

Database IDs

• CAS Number: 89987-43-9
• PubChem SID: 162259986
• PubChem CID: 13305339

CALCULATED PROPERTIES

• Acid pKa: 1.0278608
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.8397572
• LogD (pH = 7.4): -4.0380425
• Log P: 0.7578938
• Molar Refractivity: 60.3023 cm^3
• Polarizability: 23.887306 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D288800

An antiinflammatory compound derived from methylenediphosphonic acid.

REFERENCES

• Ollivier, R., et al.: Eur. J. Med. Chem., 21, 103 (1986)