5-methoxycarbonylthiophene-3-diazonium hexafluorophosphate

C6H5F6N2O2PS — CID 15533895

IUPAC5-methoxycarbonylthiophene-3-diazonium hexafluorophosphate
SMILESCOC(=O)c1cc([N+]#N)cs1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C6H5N2O2S.F6P/c1-10-6(9)5-2-4(8-7)3-11-5;1-7(2,3,4,5)6/h2-3H,1H3;/q+1;-1
InChIKeyJJHOLINKSDNCRW-UHFFFAOYSA-N
MW314.15 g/mol
LogP5.40
Rot. Bonds1

About 5-methoxycarbonylthiophene-3-diazonium hexafluorophosphate

5-methoxycarbonylthiophene-3-diazonium hexafluorophosphate (PubChem CID 15533895) has the molecular formula C6H5F6N2O2PS and a molecular weight of 314.15 g/mol. Its IUPAC name is 5-methoxycarbonylthiophene-3-diazonium hexafluorophosphate.

Molecular Properties

Compound Name5-methoxycarbonylthiophene-3-diazonium hexafluorophosphate
PubChem CID15533895
Molecular FormulaC6H5F6N2O2PS
Molecular Weight314.15 g/mol
Exact Mass313.97
IUPAC Name5-methoxycarbonylthiophene-3-diazonium hexafluorophosphate
SMILESCOC(=O)c1cc([N+]#N)cs1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C6H5N2O2S.F6P/c1-10-6(9)5-2-4(8-7)3-11-5;1-7(2,3,4,5)6/h2-3H,1H3;/q+1;-1
InChIKeyJJHOLINKSDNCRW-UHFFFAOYSA-N
XLogP5.40
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.15
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methoxycarbonylthiophene-3-diazonium
CID 15533896
methyl 4-(5-methoxycarbonylthiophen-3-yl)thiophene-2-carboxylate
CID 22305443
argon;methyl 4-bromothiophene-2-carboxylate
CID 146371918
ethane;methyl 4-ethylthiophene-2-carboxylate
CID 143588427
4-methoxycarbonylbenzenediazonium tetrafluoroborate
CID 11776859
methyl 5,6,7-trichlorocyclopenta[c]thiopyran-3-carboxylate
CID 13162960
methyl 4-(5-fluoropyrimidin-2-yl)thiophene-2-carboxylate
CID 169144684
methyl 4-(3-chloro-5-hydroxyphenyl)thiophene-2-carboxylate
CID 53221429
amino-(5-methoxycarbonylthiophen-3-yl)methanesulfonic acid
CID 174448906
(2S)-2-amino-2-[4-(5-methoxycarbonylthiophen-3-yl)phenyl]acetic acid
CID 66513184
methyl 4-(2-oxo-1H-pyridin-4-yl)thiophene-2-carboxylate
CID 53217994
methyl 4-(3-ethylphenyl)thiophene-2-carboxylate
CID 174626867

Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonylthiophene-3-diazonium hexafluorophosphate?
The IUPAC name of 5-methoxycarbonylthiophene-3-diazonium hexafluorophosphate (CID 15533895) is 5-methoxycarbonylthiophene-3-diazonium hexafluorophosphate.
What is the SMILES notation for 5-methoxycarbonylthiophene-3-diazonium hexafluorophosphate?
The canonical SMILES for 5-methoxycarbonylthiophene-3-diazonium hexafluorophosphate is COC(=O)c1cc([N+]#N)cs1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 5-methoxycarbonylthiophene-3-diazonium hexafluorophosphate?
The InChIKey is JJHOLINKSDNCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N2O2S.F6P/c1-10-6(9)5-2-4(8-7)3-11-5;1-7(2,3,4,5)6/h2-3H,1H3;/q+1;-1.
What are the key properties of 5-methoxycarbonylthiophene-3-diazonium hexafluorophosphate?
5-methoxycarbonylthiophene-3-diazonium hexafluorophosphate has a molecular weight of 314.15 g/mol, XLogP of 5.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonylthiophene-3-diazonium hexafluorophosphate is sourced from PubChem (CID 15533895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).