{4-[(methanesulfonylsulfanyl)methyl]phenoxy}phosphonic acid

• ChemBase ID: 176690
• Molecular Formular: C8H11O6PS2
• Molecular Mass: 298.273101
• Monoisotopic Mass: 297.9734667
• SMILES: c1c(ccc(c1)CSS(=O)(=O)C)OP(=O)(O)O
• Canonical SMILES: OP(=O)(Oc1ccc(cc1)CSS(=O)(=O)C)O
• InChI: InChI=1S/C8H11O6PS2/c1-17(12,13)16-6-7-2-4-8(5-3-7)14-15(9,10)11/h2-5H,6H2,1H3,(H2,9,10,11)
• InChIKey: MBKYYOYVSOQFOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(methanesulfonylsulfanyl)methyl]phenoxy}phosphonic acid
• IUPAC Traditional name: 4-[(methanesulfonylsulfanyl)methyl]phenoxyphosphonic acid
• Synonyms: 4-POB-MTS; Methanesulfonothioic Acid S-[[4-(Phosphonooxy)phenyl]methyl] Ester; 4-Phosphoryloxybenzyl Methanethiosulfonate

Database IDs

• CAS Number: 887407-33-2
• PubChem SID: 164232600
• PubChem CID: 3390823

CALCULATED PROPERTIES

• Acid pKa: 1.7887654
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7011782
• LogD (pH = 7.4): -2.4299712
• Log P: 0.6795739
• Molar Refractivity: 64.9791 cm^3
• Polarizability: 26.385035 Å^3
• Polar Surface Area: 100.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - P361000

A sulfhydryl active reagent.