dicopper;methylsulfinylmethane;tetrabenzoate

C32H32Cu2O10S2 — CID 139113899

IUPACdicopper;methylsulfinylmethane;tetrabenzoate
SMILESCS(C)=O.CS(C)=O.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].[Cu+2]
InChIInChI=1S/4C7H6O2.2C2H6OS.2Cu/c4*8-7(9)6-4-2-1-3-5-6;2*1-4(2)3;;/h4*1-5H,(H,8,9);2*1-2H3;;/q;;;;;;2*+2/p-4
InChIKeyKOWKPPHPOWGGIQ-UHFFFAOYSA-J
MW767.82 g/mol
LogP0.18
Rot. Bonds4

About dicopper;methylsulfinylmethane;tetrabenzoate

dicopper;methylsulfinylmethane;tetrabenzoate (PubChem CID 139113899) has the molecular formula C32H32Cu2O10S2 and a molecular weight of 767.82 g/mol. Its IUPAC name is dicopper;methylsulfinylmethane;tetrabenzoate.

Molecular Properties

Compound Namedicopper;methylsulfinylmethane;tetrabenzoate
PubChem CID139113899
Molecular FormulaC32H32Cu2O10S2
Molecular Weight767.82 g/mol
Exact Mass766.00
IUPAC Namedicopper;methylsulfinylmethane;tetrabenzoate
SMILESCS(C)=O.CS(C)=O.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].[Cu+2]
InChIInChI=1S/4C7H6O2.2C2H6OS.2Cu/c4*8-7(9)6-4-2-1-3-5-6;2*1-4(2)3;;/h4*1-5H,(H,8,9);2*1-2H3;;/q;;;;;;2*+2/p-4
InChIKeyKOWKPPHPOWGGIQ-UHFFFAOYSA-J
XLogP0.18
TPSA194.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.82
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

Dicopper;tetrakis(4-ethylbenzoate);methylsulfinylmethane
CID 139052599
Dicopper;urea;tetrabenzoate
CID 139055574
Tetrakis(mu-4-ethylbenzoato-kappa^2^O:O')bis[(4-ethylbenzoic acid-kappaO)copper(II)]
CID 139074858
Tetra-mu-benzoato-kappa^8^O:O'-bis[(benzoic acid-kappaO)nickel(II)]
CID 139077656
Tetrakis(mu-2-methylbenzoato-kappa^2^O:O')bis[(methanol-kappaO)copper(II)]
CID 139078733
Tetra-mu-2-methylbenzoato-kappa^8^O:O'-bis[(ethanol-kappaO)copper(II)]
CID 139082214
Oxolane;bis(ruthenium(2+));tetrabenzoate
CID 139130503
dicopper;bis(N,N-dimethylformamide);tetrabenzoate
CID 139134266
Dicopper;benzoic acid;tetrabenzoate
CID 139170978
Dicopper;tetrakis(2-iodobenzoate);methanol
CID 139183211
Dicopper;tetrakis(3-iodobenzoate);methanol
CID 139196835
Dicopper;tetrakis(4-iodobenzoate);bis(propan-2-one)
CID 139196837

Frequently Asked Questions

What is the IUPAC name of dicopper;methylsulfinylmethane;tetrabenzoate?
The IUPAC name of dicopper;methylsulfinylmethane;tetrabenzoate (CID 139113899) is dicopper;methylsulfinylmethane;tetrabenzoate.
What is the SMILES notation for dicopper;methylsulfinylmethane;tetrabenzoate?
The canonical SMILES for dicopper;methylsulfinylmethane;tetrabenzoate is CS(C)=O.CS(C)=O.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;methylsulfinylmethane;tetrabenzoate?
The InChIKey is KOWKPPHPOWGGIQ-UHFFFAOYSA-J. The full InChI is InChI=1S/4C7H6O2.2C2H6OS.2Cu/c4*8-7(9)6-4-2-1-3-5-6;2*1-4(2)3;;/h4*1-5H,(H,8,9);2*1-2H3;;/q;;;;;;2*+2/p-4.
What are the key properties of dicopper;methylsulfinylmethane;tetrabenzoate?
dicopper;methylsulfinylmethane;tetrabenzoate has a molecular weight of 767.82 g/mol, XLogP of 0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;methylsulfinylmethane;tetrabenzoate is sourced from PubChem (CID 139113899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).