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

• ChemBase ID: 83653
• Molecular Formular: C7H13BrCl2NaO7PS
• Molecular Mass: 446.012451
• Monoisotopic Mass: 443.85777203
• SMILES: P(=S)(Oc1cc(c(cc1Cl)Br)Cl)([O-])OC.[Na+].O.O.O.O
• Canonical SMILES: COP(=S)(Oc1cc(Cl)c(cc1Cl)Br)[O-].O.O.O.O.[Na+]
• InChI: InChI=1S/C7H6BrCl2O3PS.Na.4H2O/c1-12-14(11,15)13-7-3-5(9)4(8)2-6(7)10;;;;;/h2-3H,1H3,(H,11,15);;4*1H2/q;+1;;;;/p-1
• InChIKey: NZVZEFOIYDWPNE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00831320
• PubChem SID: 162070770
• PubChem CID: 23698875

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