2-(methoxycarbonyl)-4-methylthiophene-3-diazonium; tetrafluoroboranuide

• ChemBase ID: 95732
• Molecular Formular: C7H7BF4N2O2S
• Molecular Mass: 270.0122928
• Monoisotopic Mass: 270.02574175
• SMILES: s1cc(C)c(c1C(=O)OC)[N+]#N.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.COC(=O)c1scc(c1[N+]#N)C
• InChI: InChI=1S/C7H7N2O2S.BF4/c1-4-3-12-6(5(4)9-8)7(10)11-2;2-1(3,4)5/h3H,1-2H3;/q+1;-1
• InChIKey: SVGWOAYWJOKQNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxycarbonyl)-4-methylthiophene-3-diazonium; tetrafluoroboranuide
• IUPAC Traditional name: 2-(methoxycarbonyl)-4-methylthiophene-3-diazonium tetrafluoroborate
• Synonyms: 2-Methoxycarbonyl-4-methylthiophene-3-diazonium tetrafluoroborate

Database IDs

• MDL Number: MFCD00816914
• PubChem SID: 162082381
• PubChem CID: 2780305

CALCULATED PROPERTIES

• 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
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2395191
• LogD (pH = 7.4): 2.2395191
• Log P: 2.2395191