2-(methoxycarbonyl)thiophene-3-diazonium; tetrafluoroboranuide

• ChemBase ID: 95696
• Molecular Formular: C6H5BF4N2O2S
• Molecular Mass: 255.9857128
• Monoisotopic Mass: 256.01009169
• SMILES: [N+](#N)c1c(scc1)C(=O)OC.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.COC(=O)c1sccc1[N+]#N
• InChI: InChI=1S/C6H5N2O2S.BF4/c1-10-6(9)5-4(8-7)2-3-11-5;2-1(3,4)5/h2-3H,1H3;/q+1;-1
• InChIKey: LNSYBPMEVKSYAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxycarbonyl)thiophene-3-diazonium; tetrafluoroboranuide
• IUPAC Traditional name: 2-(methoxycarbonyl)thiophene-3-diazonium tetrafluoroborate
• Synonyms: 2-Methoxycarbonylthiophene-3-diazonium tetrafluoroborate

Database IDs

• MDL Number: MFCD01570119
• PubChem SID: 162082345
• PubChem CID: 2780247

CALCULATED PROPERTIES

• Acid pKa: 19.202894
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7260976
• LogD (pH = 7.4): 1.7260976
• Log P: 1.7260976
• Molar Refractivity: 60.6193 cm^3
• Polarizability: 14.950648 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true