CID 173437842

C12H22BrO6Sn — CID 173437842

IUPAC—
SMILESBr.COC(=O)CC[Sn](CCC(=O)OC)CCC(=O)OC
InChIInChI=1S/3C4H7O2.BrH.Sn/c3*1-3-4(5)6-2;;/h3*1,3H2,2H3;1H;
InChIKeyIUJROBLIHWKGCY-UHFFFAOYSA-N
MW460.92 g/mol
LogP1.75
Rot. Bonds9

About CID 173437842

CID 173437842 (PubChem CID 173437842) has the molecular formula C12H22BrO6Sn and a molecular weight of 460.92 g/mol.

Molecular Properties

Compound NameCID 173437842
PubChem CID173437842
Molecular FormulaC12H22BrO6Sn
Molecular Weight460.92 g/mol
Exact Mass460.96
IUPAC Name—
SMILESBr.COC(=O)CC[Sn](CCC(=O)OC)CCC(=O)OC
InChIInChI=1S/3C4H7O2.BrH.Sn/c3*1-3-4(5)6-2;;/h3*1,3H2,2H3;1H;
InChIKeyIUJROBLIHWKGCY-UHFFFAOYSA-N
XLogP1.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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CID 173441305
bis(3-methoxy-3-oxopropyl)-oxotin
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bis(dimethyl decanedioate);dimethyl hexanedioate
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dimethyl pentanedioate;hydrochloride
CID 175168861
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
methyl 4-methoxybutanoate
CID 542317
methyl butanoate;tetrahydrochloride
CID 173289582
dimethyl hexanedioate;molecular hydrogen
CID 173272620
methane;methyl 3-hydroxypropanoate
CID 165023436

Frequently Asked Questions

What is the IUPAC name of CID 173437842?
The IUPAC name of CID 173437842 (CID 173437842) is not available.
What is the SMILES notation for CID 173437842?
The canonical SMILES for CID 173437842 is Br.COC(=O)CC[Sn](CCC(=O)OC)CCC(=O)OC.
What is the InChIKey of CID 173437842?
The InChIKey is IUJROBLIHWKGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H7O2.BrH.Sn/c3*1-3-4(5)6-2;;/h3*1,3H2,2H3;1H;.
What are the key properties of CID 173437842?
CID 173437842 has a molecular weight of 460.92 g/mol, XLogP of 1.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173437842 is sourced from PubChem (CID 173437842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).