copper;bis(4-carboxypyridine-2-carboxylate);methylsulfinylmethane

C18H20CuN2O10S2 — CID 139080451

IUPACcopper;bis(4-carboxypyridine-2-carboxylate);methylsulfinylmethane
SMILESCS(C)=O.CS(C)=O.O=C(O)c1ccnc(C(=O)[O-])c1.O=C(O)c1ccnc(C(=O)[O-])c1.[Cu+2]
InChIInChI=1S/2C7H5NO4.2C2H6OS.Cu/c2*9-6(10)4-1-2-8-5(3-4)7(11)12;2*1-4(2)3;/h2*1-3H,(H,9,10)(H,11,12);2*1-2H3;/q;;;;+2/p-2
InChIKeyWVAVENSMVBSLMI-UHFFFAOYSA-L
MW552.04 g/mol
LogP-1.73
Rot. Bonds4

About copper;bis(4-carboxypyridine-2-carboxylate);methylsulfinylmethane

copper;bis(4-carboxypyridine-2-carboxylate);methylsulfinylmethane (PubChem CID 139080451) has the molecular formula C18H20CuN2O10S2 and a molecular weight of 552.04 g/mol. Its IUPAC name is copper;bis(4-carboxypyridine-2-carboxylate);methylsulfinylmethane.

Molecular Properties

Compound Namecopper;bis(4-carboxypyridine-2-carboxylate);methylsulfinylmethane
PubChem CID139080451
Molecular FormulaC18H20CuN2O10S2
Molecular Weight552.04 g/mol
Exact Mass550.99
IUPAC Namecopper;bis(4-carboxypyridine-2-carboxylate);methylsulfinylmethane
SMILESCS(C)=O.CS(C)=O.O=C(O)c1ccnc(C(=O)[O-])c1.O=C(O)c1ccnc(C(=O)[O-])c1.[Cu+2]
InChIInChI=1S/2C7H5NO4.2C2H6OS.Cu/c2*9-6(10)4-1-2-8-5(3-4)7(11)12;2*1-4(2)3;/h2*1-3H,(H,9,10)(H,11,12);2*1-2H3;/q;;;;+2/p-2
InChIKeyWVAVENSMVBSLMI-UHFFFAOYSA-L
XLogP-1.73
TPSA214.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.04
LogP ≤ 5-1.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of copper;bis(4-carboxypyridine-2-carboxylate);methylsulfinylmethane?
The IUPAC name of copper;bis(4-carboxypyridine-2-carboxylate);methylsulfinylmethane (CID 139080451) is copper;bis(4-carboxypyridine-2-carboxylate);methylsulfinylmethane.
What is the SMILES notation for copper;bis(4-carboxypyridine-2-carboxylate);methylsulfinylmethane?
The canonical SMILES for copper;bis(4-carboxypyridine-2-carboxylate);methylsulfinylmethane is CS(C)=O.CS(C)=O.O=C(O)c1ccnc(C(=O)[O-])c1.O=C(O)c1ccnc(C(=O)[O-])c1.[Cu+2].
What is the InChIKey of copper;bis(4-carboxypyridine-2-carboxylate);methylsulfinylmethane?
The InChIKey is WVAVENSMVBSLMI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H5NO4.2C2H6OS.Cu/c2*9-6(10)4-1-2-8-5(3-4)7(11)12;2*1-4(2)3;/h2*1-3H,(H,9,10)(H,11,12);2*1-2H3;/q;;;;+2/p-2.
What are the key properties of copper;bis(4-carboxypyridine-2-carboxylate);methylsulfinylmethane?
copper;bis(4-carboxypyridine-2-carboxylate);methylsulfinylmethane has a molecular weight of 552.04 g/mol, XLogP of -1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(4-carboxypyridine-2-carboxylate);methylsulfinylmethane is sourced from PubChem (CID 139080451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).