CID 173441305

C12H22ClO6Sn — CID 173441305

IUPAC—
SMILESCOC(=O)CC[Sn](CCC(=O)OC)CCC(=O)OC.Cl
InChIInChI=1S/3C4H7O2.ClH.Sn/c3*1-3-4(5)6-2;;/h3*1,3H2,2H3;1H;
InChIKeyOQACPNOKMSZSQL-UHFFFAOYSA-N
MW416.47 g/mol
LogP1.59
Rot. Bonds9

About CID 173441305

CID 173441305 (PubChem CID 173441305) has the molecular formula C12H22ClO6Sn and a molecular weight of 416.47 g/mol.

Molecular Properties

Compound NameCID 173441305
PubChem CID173441305
Molecular FormulaC12H22ClO6Sn
Molecular Weight416.47 g/mol
Exact Mass417.01
IUPAC Name—
SMILESCOC(=O)CC[Sn](CCC(=O)OC)CCC(=O)OC.Cl
InChIInChI=1S/3C4H7O2.ClH.Sn/c3*1-3-4(5)6-2;;/h3*1,3H2,2H3;1H;
InChIKeyOQACPNOKMSZSQL-UHFFFAOYSA-N
XLogP1.59
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 51.59
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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dimethyl dotriacontanedioate
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CID 173290075
dimethyl tricosanedioate
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CID 74765132
dimethyl hexanedioate;molecular hydrogen
CID 173272620
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CID 165023436

Frequently Asked Questions

What is the IUPAC name of CID 173441305?
The IUPAC name of CID 173441305 (CID 173441305) is not available.
What is the SMILES notation for CID 173441305?
The canonical SMILES for CID 173441305 is COC(=O)CC[Sn](CCC(=O)OC)CCC(=O)OC.Cl.
What is the InChIKey of CID 173441305?
The InChIKey is OQACPNOKMSZSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H7O2.ClH.Sn/c3*1-3-4(5)6-2;;/h3*1,3H2,2H3;1H;.
What are the key properties of CID 173441305?
CID 173441305 has a molecular weight of 416.47 g/mol, XLogP of 1.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173441305 is sourced from PubChem (CID 173441305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).