dicopper;tetrakis(4-ethylbenzoate);methylsulfinylmethane

C44H60Cu2O12S4 — CID 139052599

IUPACdicopper;tetrakis(4-ethylbenzoate);methylsulfinylmethane
SMILESCCc1ccc(C(=O)[O-])cc1.CCc1ccc(C(=O)[O-])cc1.CCc1ccc(C(=O)[O-])cc1.CCc1ccc(C(=O)[O-])cc1.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.[Cu+2].[Cu+2]
InChIInChI=1S/4C9H10O2.4C2H6OS.2Cu/c4*1-2-7-3-5-8(6-4-7)9(10)11;4*1-4(2)3;;/h4*3-6H,2H2,1H3,(H,10,11);4*1-2H3;;/q;;;;;;;;2*+2/p-4
InChIKeyQAYQYXZIFPDPPB-UHFFFAOYSA-J
MW1036.31 g/mol
LogP2.42
Rot. Bonds8

About dicopper;tetrakis(4-ethylbenzoate);methylsulfinylmethane

dicopper;tetrakis(4-ethylbenzoate);methylsulfinylmethane (PubChem CID 139052599) has the molecular formula C44H60Cu2O12S4 and a molecular weight of 1036.31 g/mol. Its IUPAC name is dicopper;tetrakis(4-ethylbenzoate);methylsulfinylmethane.

Molecular Properties

Compound Namedicopper;tetrakis(4-ethylbenzoate);methylsulfinylmethane
PubChem CID139052599
Molecular FormulaC44H60Cu2O12S4
Molecular Weight1036.31 g/mol
Exact Mass1034.16
IUPAC Namedicopper;tetrakis(4-ethylbenzoate);methylsulfinylmethane
SMILESCCc1ccc(C(=O)[O-])cc1.CCc1ccc(C(=O)[O-])cc1.CCc1ccc(C(=O)[O-])cc1.CCc1ccc(C(=O)[O-])cc1.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.[Cu+2].[Cu+2]
InChIInChI=1S/4C9H10O2.4C2H6OS.2Cu/c4*1-2-7-3-5-8(6-4-7)9(10)11;4*1-4(2)3;;/h4*3-6H,2H2,1H3,(H,10,11);4*1-2H3;;/q;;;;;;;;2*+2/p-4
InChIKeyQAYQYXZIFPDPPB-UHFFFAOYSA-J
XLogP2.42
TPSA228.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

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potassium 4-methylsulfinylbenzoate
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CID 101297352
CID 101318068
CID 101318068
CID 101318044
CID 101318044
CID 101318020
CID 101318020
dilithium;terephthalate
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Frequently Asked Questions

What is the IUPAC name of dicopper;tetrakis(4-ethylbenzoate);methylsulfinylmethane?
The IUPAC name of dicopper;tetrakis(4-ethylbenzoate);methylsulfinylmethane (CID 139052599) is dicopper;tetrakis(4-ethylbenzoate);methylsulfinylmethane.
What is the SMILES notation for dicopper;tetrakis(4-ethylbenzoate);methylsulfinylmethane?
The canonical SMILES for dicopper;tetrakis(4-ethylbenzoate);methylsulfinylmethane is CCc1ccc(C(=O)[O-])cc1.CCc1ccc(C(=O)[O-])cc1.CCc1ccc(C(=O)[O-])cc1.CCc1ccc(C(=O)[O-])cc1.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;tetrakis(4-ethylbenzoate);methylsulfinylmethane?
The InChIKey is QAYQYXZIFPDPPB-UHFFFAOYSA-J. The full InChI is InChI=1S/4C9H10O2.4C2H6OS.2Cu/c4*1-2-7-3-5-8(6-4-7)9(10)11;4*1-4(2)3;;/h4*3-6H,2H2,1H3,(H,10,11);4*1-2H3;;/q;;;;;;;;2*+2/p-4.
What are the key properties of dicopper;tetrakis(4-ethylbenzoate);methylsulfinylmethane?
dicopper;tetrakis(4-ethylbenzoate);methylsulfinylmethane has a molecular weight of 1036.31 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;tetrakis(4-ethylbenzoate);methylsulfinylmethane is sourced from PubChem (CID 139052599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).