bis((Z)-2-benzylbut-2-enedioate);tin(4+)

C22H16O8Sn — CID 158581262

IUPACbis((Z)-2-benzylbut-2-enedioate);tin(4+)
SMILESO=C([O-])/C=C(/Cc1ccccc1)C(=O)[O-].O=C([O-])/C=C(/Cc1ccccc1)C(=O)[O-].[Sn+4]
InChIInChI=1S/2C11H10O4.Sn/c2*12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8;/h2*1-5,7H,6H2,(H,12,13)(H,14,15);/q;;+4/p-4/b2*9-7-;
InChIKeyHTGWAZARQZCUQB-LHSHWCRNSA-J
MW527.07 g/mol
LogP-3.07
Rot. Bonds8

About bis((Z)-2-benzylbut-2-enedioate);tin(4+)

bis((Z)-2-benzylbut-2-enedioate);tin(4+) (PubChem CID 158581262) has the molecular formula C22H16O8Sn and a molecular weight of 527.07 g/mol. Its IUPAC name is bis((Z)-2-benzylbut-2-enedioate);tin(4+).

Molecular Properties

Compound Namebis((Z)-2-benzylbut-2-enedioate);tin(4+)
PubChem CID158581262
Molecular FormulaC22H16O8Sn
Molecular Weight527.07 g/mol
Exact Mass527.99
IUPAC Namebis((Z)-2-benzylbut-2-enedioate);tin(4+)
SMILESO=C([O-])/C=C(/Cc1ccccc1)C(=O)[O-].O=C([O-])/C=C(/Cc1ccccc1)C(=O)[O-].[Sn+4]
InChIInChI=1S/2C11H10O4.Sn/c2*12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8;/h2*1-5,7H,6H2,(H,12,13)(H,14,15);/q;;+4/p-4/b2*9-7-;
InChIKeyHTGWAZARQZCUQB-LHSHWCRNSA-J
XLogP-3.07
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.07
LogP ≤ 5-3.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis((Z)-2-benzylbut-2-enedioate);tin(4+)?
The IUPAC name of bis((Z)-2-benzylbut-2-enedioate);tin(4+) (CID 158581262) is bis((Z)-2-benzylbut-2-enedioate);tin(4+).
What is the SMILES notation for bis((Z)-2-benzylbut-2-enedioate);tin(4+)?
The canonical SMILES for bis((Z)-2-benzylbut-2-enedioate);tin(4+) is O=C([O-])/C=C(/Cc1ccccc1)C(=O)[O-].O=C([O-])/C=C(/Cc1ccccc1)C(=O)[O-].[Sn+4].
What is the InChIKey of bis((Z)-2-benzylbut-2-enedioate);tin(4+)?
The InChIKey is HTGWAZARQZCUQB-LHSHWCRNSA-J. The full InChI is InChI=1S/2C11H10O4.Sn/c2*12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8;/h2*1-5,7H,6H2,(H,12,13)(H,14,15);/q;;+4/p-4/b2*9-7-;.
What are the key properties of bis((Z)-2-benzylbut-2-enedioate);tin(4+)?
bis((Z)-2-benzylbut-2-enedioate);tin(4+) has a molecular weight of 527.07 g/mol, XLogP of -3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-2-benzylbut-2-enedioate);tin(4+) is sourced from PubChem (CID 158581262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).