bis(butyltin(3+));trisulfate

C8H18O12S3Sn2 — CID 172758182

IUPACbis(butyltin(3+));trisulfate
SMILESCCCC[Sn+3].CCCC[Sn+3].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-]
InChIInChI=1S/2C4H9.3H2O4S.2Sn/c2*1-3-4-2;3*1-5(2,3)4;;/h2*1,3-4H2,2H3;3*(H2,1,2,3,4);;/q;;;;;2*+3/p-6
InChIKeyLHWIBZQIEODOQQ-UHFFFAOYSA-H
MW639.84 g/mol
LogP-1.27
Rot. Bonds4

About bis(butyltin(3+));trisulfate

bis(butyltin(3+));trisulfate (PubChem CID 172758182) has the molecular formula C8H18O12S3Sn2 and a molecular weight of 639.84 g/mol. Its IUPAC name is bis(butyltin(3+));trisulfate.

Molecular Properties

Compound Namebis(butyltin(3+));trisulfate
PubChem CID172758182
Molecular FormulaC8H18O12S3Sn2
Molecular Weight639.84 g/mol
Exact Mass641.80
IUPAC Namebis(butyltin(3+));trisulfate
SMILESCCCC[Sn+3].CCCC[Sn+3].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-]
InChIInChI=1S/2C4H9.3H2O4S.2Sn/c2*1-3-4-2;3*1-5(2,3)4;;/h2*1,3-4H2,2H3;3*(H2,1,2,3,4);;/q;;;;;2*+3/p-6
InChIKeyLHWIBZQIEODOQQ-UHFFFAOYSA-H
XLogP-1.27
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.84
LogP ≤ 5-1.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

butyltin(3+);ethanolate
CID 173304122
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954
butylazanium;sulfate
CID 86618199
didecyl(dimethyl)azanium sulfate
CID 21195390
tributylphosphanium sulfate
CID 19846650
calcium;copper;sulfate
CID 173106977
decyl-hexyl-dimethylazanium;hydron;sulfate
CID 134207388
hexylazanium;sulfate
CID 88757421
bis(nonan-1-amine);sulfate
CID 21153128
octylazanium;sulfate
CID 87714647
lithium butane-1-sulfonate
CID 23684871

Frequently Asked Questions

What is the IUPAC name of bis(butyltin(3+));trisulfate?
The IUPAC name of bis(butyltin(3+));trisulfate (CID 172758182) is bis(butyltin(3+));trisulfate.
What is the SMILES notation for bis(butyltin(3+));trisulfate?
The canonical SMILES for bis(butyltin(3+));trisulfate is CCCC[Sn+3].CCCC[Sn+3].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].
What is the InChIKey of bis(butyltin(3+));trisulfate?
The InChIKey is LHWIBZQIEODOQQ-UHFFFAOYSA-H. The full InChI is InChI=1S/2C4H9.3H2O4S.2Sn/c2*1-3-4-2;3*1-5(2,3)4;;/h2*1,3-4H2,2H3;3*(H2,1,2,3,4);;/q;;;;;2*+3/p-6.
What are the key properties of bis(butyltin(3+));trisulfate?
bis(butyltin(3+));trisulfate has a molecular weight of 639.84 g/mol, XLogP of -1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butyltin(3+));trisulfate is sourced from PubChem (CID 172758182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).