bis(2-dibutylsulfonioacetate);diethyltin(2+)

C24H50O4S2Sn+2 — CID 172841629

IUPACbis(2-dibutylsulfonioacetate);diethyltin(2+)
SMILESCCCC[S+](CCCC)CC(=O)[O-].CCCC[S+](CCCC)CC(=O)[O-].CC[Sn+2]CC
InChIInChI=1S/2C10H20O2S.2C2H5.Sn/c2*1-3-5-7-13(8-6-4-2)9-10(11)12;2*1-2;/h2*3-9H2,1-2H3;2*1H2,2H3;/q;;;;+2
InChIKeyWWFRFPFJHREOEB-UHFFFAOYSA-N
MW585.51 g/mol
LogP3.48
Rot. Bonds18

About bis(2-dibutylsulfonioacetate);diethyltin(2+)

bis(2-dibutylsulfonioacetate);diethyltin(2+) (PubChem CID 172841629) has the molecular formula C24H50O4S2Sn+2 and a molecular weight of 585.51 g/mol. Its IUPAC name is bis(2-dibutylsulfonioacetate);diethyltin(2+).

Molecular Properties

Compound Namebis(2-dibutylsulfonioacetate);diethyltin(2+)
PubChem CID172841629
Molecular FormulaC24H50O4S2Sn+2
Molecular Weight585.51 g/mol
Exact Mass586.22
IUPAC Namebis(2-dibutylsulfonioacetate);diethyltin(2+)
SMILESCCCC[S+](CCCC)CC(=O)[O-].CCCC[S+](CCCC)CC(=O)[O-].CC[Sn+2]CC
InChIInChI=1S/2C10H20O2S.2C2H5.Sn/c2*1-3-5-7-13(8-6-4-2)9-10(11)12;2*1-2;/h2*3-9H2,1-2H3;2*1H2,2H3;/q;;;;+2
InChIKeyWWFRFPFJHREOEB-UHFFFAOYSA-N
XLogP3.48
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.51
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-dioctylsulfonioacetate
CID 140922654
bis(2,2-bis(butylsulfanyl)acetate);diethyltin(2+)
CID 21295034
zinc;hexane;diacetate
CID 174575867
diethyltin(2+);bis(2,4-dioxopentadecanoate)
CID 23184166
(3,3-dimethyl-2-oxobutyl)-didodecylsulfanium
CID 58860255
butylphosphanium diacetate
CID 172711940
butylphosphanium acetate
CID 18551477
lead(2+);bis(tridecanoate)
CID 6432480
dibutyl-[2-(3-methoxy-3-oxopropoxy)-2-oxoethyl]sulfanium
CID 58780009
dibutyl-[2-[2-(2,2-dimethylpropanoyloxy)ethoxy]-2-oxoethyl]sulfanium
CID 58780041
dibutyltin(2+);bis(3-oxobutanoate)
CID 22571283
barium(2+);bis(pentanoate)
CID 14619942

Frequently Asked Questions

What is the IUPAC name of bis(2-dibutylsulfonioacetate);diethyltin(2+)?
The IUPAC name of bis(2-dibutylsulfonioacetate);diethyltin(2+) (CID 172841629) is bis(2-dibutylsulfonioacetate);diethyltin(2+).
What is the SMILES notation for bis(2-dibutylsulfonioacetate);diethyltin(2+)?
The canonical SMILES for bis(2-dibutylsulfonioacetate);diethyltin(2+) is CCCC[S+](CCCC)CC(=O)[O-].CCCC[S+](CCCC)CC(=O)[O-].CC[Sn+2]CC.
What is the InChIKey of bis(2-dibutylsulfonioacetate);diethyltin(2+)?
The InChIKey is WWFRFPFJHREOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H20O2S.2C2H5.Sn/c2*1-3-5-7-13(8-6-4-2)9-10(11)12;2*1-2;/h2*3-9H2,1-2H3;2*1H2,2H3;/q;;;;+2.
What are the key properties of bis(2-dibutylsulfonioacetate);diethyltin(2+)?
bis(2-dibutylsulfonioacetate);diethyltin(2+) has a molecular weight of 585.51 g/mol, XLogP of 3.48, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-dibutylsulfonioacetate);diethyltin(2+) is sourced from PubChem (CID 172841629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).