(2H3)methyl 4-sulfamoylphenyl (2H3)methoxy(sulfanylidene)phosphonite

• ChemBase ID: 176924
• Molecular Formular: C8H12NO5PS2
• Molecular Mass: 297.288341
• Monoisotopic Mass: 296.98945112
• SMILES: c1c(ccc(c1)OP(=S)(OC)OC)S(=O)(=O)N
• Canonical SMILES: COP(=S)(Oc1ccc(cc1)S(=O)(=O)N)OC
• InChI: InChI=1S/C8H12NO5PS2/c1-12-15(16,13-2)14-7-3-5-8(6-4-7)17(9,10)11/h3-6H,1-2H3,(H2,9,10,11)
• InChIKey: BSBSDQUZDZXGFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl 4-sulfamoylphenyl (^2H₃)methoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: (^2H₃)methyl 4-sulfamoylphenyl (^2H₃)methoxy(sulfanylidene)phosphonite
• Synonyms: Phosphorothioic Acid O-[4-(Aminosulfonyl)phenyl] O,O-(Dimethyl-d6) Ester; Phosphorothioic Acid O,O-(Dimethyl-d6) O-p-Sulfamoylphenyl Ester; CL 26691-d6; Cyflee-d6; Cythioate-d6; ENT 25640-d6; NSC 310287-d6; O,O-(Dimethyl-d6) O-(4-Sulfamoylphenyl) Phosphorothioate; O,O-(Dimethyl-d6) O-(p-Sulfamoylphenyl) Phosphorothioate; Proban-d6

Database IDs

• PubChem SID: 164232834
• PubChem CID: 71751771

CALCULATED PROPERTIES

• Acid pKa: 10.273809
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2676307
• LogD (pH = 7.4): 1.267123
• Log P: 1.2676371
• Molar Refractivity: 68.0252 cm^3
• Polarizability: 28.132212 Å^3
• Polar Surface Area: 87.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P754502

Labelled Proban (P754500). Proban is used as pesticide.

REFERENCES

• Everett, R., et al.: Vet. Ther., 1, 229 (2000)
• Mehlhorn, H., et al.: Parasitol. Res., 2001, 87, 198 (2000)