tetramethylazanium 4-bromo-2,5-dichlorophenyl methoxy(sulfanylidene)phosphonite

• ChemBase ID: 83654
• Molecular Formular: C11H17BrCl2NO3PS
• Molecular Mass: 425.106341
• Monoisotopic Mass: 422.9227184
• SMILES: P(=S)([O-])(OC)Oc1cc(c(cc1Cl)Br)Cl.[N+](C)(C)(C)C
• Canonical SMILES: C[N+](C)(C)C.COP(=S)(Oc1cc(Cl)c(cc1Cl)Br)[O-]
• InChI: InChI=1S/C7H6BrCl2O3PS.C4H12N/c1-12-14(11,15)13-7-3-5(9)4(8)2-6(7)10;1-5(2,3)4/h2-3H,1H3,(H,11,15);1-4H3/q;+1/p-1
• InChIKey: GYJWKUOUELNYJC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetramethylazanium 4-bromo-2,5-dichlorophenyl methoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: tetramethylammonium ion 4-bromo-2,5-dichlorophenyl methoxy(sulfanylidene)phosphonite
• Synonyms: tetramethylammonium (4-bromo-2,5-dichlorophenoxy)(methoxy)thioxophosphoranolate

Database IDs

• MDL Number: MFCD00126589
• PubChem SID: 162070771
• PubChem CID: 60176

CALCULATED PROPERTIES

• Acid pKa: 1.1052934
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8882152
• LogD (pH = 7.4): 1.8841411
• Log P: 4.2604876
• Molar Refractivity: 67.4957 cm^3
• Polarizability: 27.414349 Å^3
• Polar Surface Area: 41.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true