dicopper;2-hydroxycyclohepta-2,4,6-trien-1-one;disulfate

C7H6Cu2O10S2 — CID 173011128

IUPACdicopper;2-hydroxycyclohepta-2,4,6-trien-1-one;disulfate
SMILESO=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=c1cccccc1O.[Cu+2].[Cu+2]
InChIInChI=1S/C7H6O2.2Cu.2H2O4S/c8-6-4-2-1-3-5-7(6)9;;;2*1-5(2,3)4/h1-5H,(H,8,9);;;2*(H2,1,2,3,4)/q;2*+2;;/p-4
InChIKeyVIYCKKLLSUITFC-UHFFFAOYSA-J
MW441.34 g/mol
LogP-1.93
Rot. Bonds

About dicopper;2-hydroxycyclohepta-2,4,6-trien-1-one;disulfate

dicopper;2-hydroxycyclohepta-2,4,6-trien-1-one;disulfate (PubChem CID 173011128) has the molecular formula C7H6Cu2O10S2 and a molecular weight of 441.34 g/mol. Its IUPAC name is dicopper;2-hydroxycyclohepta-2,4,6-trien-1-one;disulfate.

Molecular Properties

Compound Namedicopper;2-hydroxycyclohepta-2,4,6-trien-1-one;disulfate
PubChem CID173011128
Molecular FormulaC7H6Cu2O10S2
Molecular Weight441.34 g/mol
Exact Mass439.80
IUPAC Namedicopper;2-hydroxycyclohepta-2,4,6-trien-1-one;disulfate
SMILESO=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=c1cccccc1O.[Cu+2].[Cu+2]
InChIInChI=1S/C7H6O2.2Cu.2H2O4S/c8-6-4-2-1-3-5-7(6)9;;;2*1-5(2,3)4/h1-5H,(H,8,9);;;2*(H2,1,2,3,4)/q;2*+2;;/p-4
InChIKeyVIYCKKLLSUITFC-UHFFFAOYSA-J
XLogP-1.93
TPSA197.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 5-1.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Tropolone copper
CID 86744163
(7-Oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate
CID 87120443
Copper;(7-oxocyclohepta-1,3,5-trien-1-yl) hydrogen sulfate
CID 87120508
Copper(1+);2-hydroxycyclohepta-2,4,6-trien-1-one
CID 23498357

Frequently Asked Questions

What is the IUPAC name of dicopper;2-hydroxycyclohepta-2,4,6-trien-1-one;disulfate?
The IUPAC name of dicopper;2-hydroxycyclohepta-2,4,6-trien-1-one;disulfate (CID 173011128) is dicopper;2-hydroxycyclohepta-2,4,6-trien-1-one;disulfate.
What is the SMILES notation for dicopper;2-hydroxycyclohepta-2,4,6-trien-1-one;disulfate?
The canonical SMILES for dicopper;2-hydroxycyclohepta-2,4,6-trien-1-one;disulfate is O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=c1cccccc1O.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;2-hydroxycyclohepta-2,4,6-trien-1-one;disulfate?
The InChIKey is VIYCKKLLSUITFC-UHFFFAOYSA-J. The full InChI is InChI=1S/C7H6O2.2Cu.2H2O4S/c8-6-4-2-1-3-5-7(6)9;;;2*1-5(2,3)4/h1-5H,(H,8,9);;;2*(H2,1,2,3,4)/q;2*+2;;/p-4.
What are the key properties of dicopper;2-hydroxycyclohepta-2,4,6-trien-1-one;disulfate?
dicopper;2-hydroxycyclohepta-2,4,6-trien-1-one;disulfate has a molecular weight of 441.34 g/mol, XLogP of -1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;2-hydroxycyclohepta-2,4,6-trien-1-one;disulfate is sourced from PubChem (CID 173011128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).