2-(methoxycarbonyl)-4-methylthiophene-3-diazonium; hexafluoro-$l^{5}-phosphanuide

• ChemBase ID: 95778
• Molecular Formular: C7H7F6N2O2PS
• Molecular Mass: 328.1718602
• Monoisotopic Mass: 327.98700442
• SMILES: s1cc(C)c(c1C(=O)OC)[N+]#N.[P-](F)(F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.COC(=O)c1scc(c1[N+]#N)C
• InChI: InChI=1S/C7H7N2O2S.F6P/c1-4-3-12-6(5(4)9-8)7(10)11-2;1-7(2,3,4,5)6/h3H,1-2H3;/q+1;-1
• InChIKey: LFFTXRUBJBUVCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxycarbonyl)-4-methylthiophene-3-diazonium; hexafluoro-$l^{5}-phosphanuide
• IUPAC Traditional name: 2-(methoxycarbonyl)-4-methylthiophene-3-diazonium; hexafluoro-$l^{5}-phosphanuide
• Synonyms: 2-Methoxycarbonyl-4-methylthiophene-3-diazonium hexafluorophosphate

Database IDs

• MDL Number: MFCD01763692
• PubChem SID: 162082427
• PubChem CID: 2780376

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2395191
• LogD (pH = 7.4): 2.2395191
• Log P: 2.2395191
• Molar Refractivity: 65.6605 cm^3
• Polarizability: 16.68702 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true