2-(benzenesulfinyl)ethylsulfinylbenzene;palladium(2+);diacetate

C18H20O6PdS2 — CID 11562441

IUPAC2-(benzenesulfinyl)ethylsulfinylbenzene;palladium(2+);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].O=S(CCS(=O)c1ccccc1)c1ccccc1.[Pd+2]
InChIInChI=1S/C14H14O2S2.2C2H4O2.Pd/c15-17(13-7-3-1-4-8-13)11-12-18(16)14-9-5-2-6-10-14;2*1-2(3)4;/h1-10H,11-12H2;2*1H3,(H,3,4);/q;;;+2/p-2
InChIKeySNNYSJNYZJXIFE-UHFFFAOYSA-L
MW502.91 g/mol
LogP0.11
Rot. Bonds5

About 2-(benzenesulfinyl)ethylsulfinylbenzene;palladium(2+);diacetate

2-(benzenesulfinyl)ethylsulfinylbenzene;palladium(2+);diacetate (PubChem CID 11562441) has the molecular formula C18H20O6PdS2 and a molecular weight of 502.91 g/mol. Its IUPAC name is 2-(benzenesulfinyl)ethylsulfinylbenzene;palladium(2+);diacetate.

Molecular Properties

Compound Name2-(benzenesulfinyl)ethylsulfinylbenzene;palladium(2+);diacetate
PubChem CID11562441
Molecular FormulaC18H20O6PdS2
Molecular Weight502.91 g/mol
Exact Mass501.97
IUPAC Name2-(benzenesulfinyl)ethylsulfinylbenzene;palladium(2+);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].O=S(CCS(=O)c1ccccc1)c1ccccc1.[Pd+2]
InChIInChI=1S/C14H14O2S2.2C2H4O2.Pd/c15-17(13-7-3-1-4-8-13)11-12-18(16)14-9-5-2-6-10-14;2*1-2(3)4;/h1-10H,11-12H2;2*1H3,(H,3,4);/q;;;+2/p-2
InChIKeySNNYSJNYZJXIFE-UHFFFAOYSA-L
XLogP0.11
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.91
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinyl)ethylsulfinylbenzene;palladium(2+);diacetate?
The IUPAC name of 2-(benzenesulfinyl)ethylsulfinylbenzene;palladium(2+);diacetate (CID 11562441) is 2-(benzenesulfinyl)ethylsulfinylbenzene;palladium(2+);diacetate.
What is the SMILES notation for 2-(benzenesulfinyl)ethylsulfinylbenzene;palladium(2+);diacetate?
The canonical SMILES for 2-(benzenesulfinyl)ethylsulfinylbenzene;palladium(2+);diacetate is CC(=O)[O-].CC(=O)[O-].O=S(CCS(=O)c1ccccc1)c1ccccc1.[Pd+2].
What is the InChIKey of 2-(benzenesulfinyl)ethylsulfinylbenzene;palladium(2+);diacetate?
The InChIKey is SNNYSJNYZJXIFE-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H14O2S2.2C2H4O2.Pd/c15-17(13-7-3-1-4-8-13)11-12-18(16)14-9-5-2-6-10-14;2*1-2(3)4;/h1-10H,11-12H2;2*1H3,(H,3,4);/q;;;+2/p-2.
What are the key properties of 2-(benzenesulfinyl)ethylsulfinylbenzene;palladium(2+);diacetate?
2-(benzenesulfinyl)ethylsulfinylbenzene;palladium(2+);diacetate has a molecular weight of 502.91 g/mol, XLogP of 0.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinyl)ethylsulfinylbenzene;palladium(2+);diacetate is sourced from PubChem (CID 11562441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).