copper;(7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate

C7H6Cu2O5S — CID 87120508

IUPACcopper;(7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate
SMILESO=c1cccccc1OS(=O)(=O)O.[Cu].[Cu]
InChIInChI=1S/C7H6O5S.2Cu/c8-6-4-2-1-3-5-7(6)12-13(9,10)11;;/h1-5H,(H,9,10,11);;
InChIKeyHRLRRMYPXJBGLS-UHFFFAOYSA-N
MW329.28 g/mol
LogP0.22
Rot. Bonds2

About copper;(7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate

copper;(7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate (PubChem CID 87120508) has the molecular formula C7H6Cu2O5S and a molecular weight of 329.28 g/mol. Its IUPAC name is copper;(7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate.

Molecular Properties

Compound Namecopper;(7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate
PubChem CID87120508
Molecular FormulaC7H6Cu2O5S
Molecular Weight329.28 g/mol
Exact Mass327.85
IUPAC Namecopper;(7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate
SMILESO=c1cccccc1OS(=O)(=O)O.[Cu].[Cu]
InChIInChI=1S/C7H6O5S.2Cu/c8-6-4-2-1-3-5-7(6)12-13(9,10)11;;/h1-5H,(H,9,10,11);;
InChIKeyHRLRRMYPXJBGLS-UHFFFAOYSA-N
XLogP0.22
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;(7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate?
The IUPAC name of copper;(7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate (CID 87120508) is copper;(7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate.
What is the SMILES notation for copper;(7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate?
The canonical SMILES for copper;(7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate is O=c1cccccc1OS(=O)(=O)O.[Cu].[Cu].
What is the InChIKey of copper;(7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate?
The InChIKey is HRLRRMYPXJBGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5S.2Cu/c8-6-4-2-1-3-5-7(6)12-13(9,10)11;;/h1-5H,(H,9,10,11);;.
What are the key properties of copper;(7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate?
copper;(7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate has a molecular weight of 329.28 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper;(7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate is sourced from PubChem (CID 87120508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).