2-methoxycarbonylthiophene-3-diazonium tetrafluoroborate

C6H5BF4N2O2S — CID 2780247

IUPAC2-methoxycarbonylthiophene-3-diazonium tetrafluoroborate
SMILESCOC(=O)c1sccc1[N+]#N.F[B-](F)(F)F
InChIInChI=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
InChIKeyLNSYBPMEVKSYAD-UHFFFAOYSA-N
MW255.99 g/mol
LogP3.32
Rot. Bonds1

About 2-methoxycarbonylthiophene-3-diazonium tetrafluoroborate

2-methoxycarbonylthiophene-3-diazonium tetrafluoroborate (PubChem CID 2780247) has the molecular formula C6H5BF4N2O2S and a molecular weight of 255.99 g/mol. Its IUPAC name is 2-methoxycarbonylthiophene-3-diazonium tetrafluoroborate.

Molecular Properties

Compound Name2-methoxycarbonylthiophene-3-diazonium tetrafluoroborate
PubChem CID2780247
Molecular FormulaC6H5BF4N2O2S
Molecular Weight255.99 g/mol
Exact Mass256.01
IUPAC Name2-methoxycarbonylthiophene-3-diazonium tetrafluoroborate
SMILESCOC(=O)c1sccc1[N+]#N.F[B-](F)(F)F
InChIInChI=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
InChIKeyLNSYBPMEVKSYAD-UHFFFAOYSA-N
XLogP3.32
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.99
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-methoxycarbonylthiophene-3-diazonium
CID 2780248
methyl 3-(trideuteriomethyl)thiophene-2-carboxylate
CID 155662295
methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
4-methoxycarbonylbenzenediazonium tetrafluoroborate
CID 11776859
methyl 3-(methylamino)thiophene-2-carboxylate
CID 19005896
methyl 3-(hydroxyamino)thiophene-2-carboxylate
CID 90258603
methyl 2-acetylthiophene-3-carboxylate
CID 13447179
methyl 3-(trifluoromethylsulfonyloxy)thiophene-2-carboxylate
CID 11737832
methyl 3-(4-fluorophenyl)thiophene-2-carboxylate
CID 90686203
methyl 3-(2,3-dicyanoprop-1-enylamino)thiophene-2-carboxylate
CID 90146283
methyl 3-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate
CID 69175818
methyl 3-(S-amino-N-methylsulfonimidoyl)thiophene-2-carboxylate
CID 156531143

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonylthiophene-3-diazonium tetrafluoroborate?
The IUPAC name of 2-methoxycarbonylthiophene-3-diazonium tetrafluoroborate (CID 2780247) is 2-methoxycarbonylthiophene-3-diazonium tetrafluoroborate.
What is the SMILES notation for 2-methoxycarbonylthiophene-3-diazonium tetrafluoroborate?
The canonical SMILES for 2-methoxycarbonylthiophene-3-diazonium tetrafluoroborate is COC(=O)c1sccc1[N+]#N.F[B-](F)(F)F.
What is the InChIKey of 2-methoxycarbonylthiophene-3-diazonium tetrafluoroborate?
The InChIKey is LNSYBPMEVKSYAD-UHFFFAOYSA-N. The full InChI is 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.
What are the key properties of 2-methoxycarbonylthiophene-3-diazonium tetrafluoroborate?
2-methoxycarbonylthiophene-3-diazonium tetrafluoroborate has a molecular weight of 255.99 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonylthiophene-3-diazonium tetrafluoroborate is sourced from PubChem (CID 2780247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).