sodium (Z)-1-di(propan-2-yloxy)phosphoryl-4-tributylstannylbut-1-en-2-olate

C22H46NaO4PSn — CID 135050123

IUPACsodium (Z)-1-di(propan-2-yloxy)phosphoryl-4-tributylstannylbut-1-en-2-olate
SMILESCCCC[Sn](CCCC)(CCCC)CC/C([O-])=C/P(=O)(OC(C)C)OC(C)C.[Na+]
InChIInChI=1S/C10H20O4P.3C4H9.Na.Sn/c1-6-10(11)7-15(12,13-8(2)3)14-9(4)5;3*1-3-4-2;;/h7-9,11H,1,6H2,2-5H3;3*1,3-4H2,2H3;;/q;;;;+1;/p-1/b10-7-;;;;;
InChIKeyWJOXCGSWZDRGIN-FOPLZSIXSA-M
MW547.28 g/mol
LogP4.47
Rot. Bonds17

About sodium (Z)-1-di(propan-2-yloxy)phosphoryl-4-tributylstannylbut-1-en-2-olate

sodium (Z)-1-di(propan-2-yloxy)phosphoryl-4-tributylstannylbut-1-en-2-olate (PubChem CID 135050123) has the molecular formula C22H46NaO4PSn and a molecular weight of 547.28 g/mol. Its IUPAC name is sodium (Z)-1-di(propan-2-yloxy)phosphoryl-4-tributylstannylbut-1-en-2-olate.

Molecular Properties

Compound Namesodium (Z)-1-di(propan-2-yloxy)phosphoryl-4-tributylstannylbut-1-en-2-olate
PubChem CID135050123
Molecular FormulaC22H46NaO4PSn
Molecular Weight547.28 g/mol
Exact Mass548.21
IUPAC Namesodium (Z)-1-di(propan-2-yloxy)phosphoryl-4-tributylstannylbut-1-en-2-olate
SMILESCCCC[Sn](CCCC)(CCCC)CC/C([O-])=C/P(=O)(OC(C)C)OC(C)C.[Na+]
InChIInChI=1S/C10H20O4P.3C4H9.Na.Sn/c1-6-10(11)7-15(12,13-8(2)3)14-9(4)5;3*1-3-4-2;;/h7-9,11H,1,6H2,2-5H3;3*1,3-4H2,2H3;;/q;;;;+1;/p-1/b10-7-;;;;;
InChIKeyWJOXCGSWZDRGIN-FOPLZSIXSA-M
XLogP4.47
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.28
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (Z)-1-di(propan-2-yloxy)phosphoryl-4-tributylstannylbut-1-en-2-olate?
The IUPAC name of sodium (Z)-1-di(propan-2-yloxy)phosphoryl-4-tributylstannylbut-1-en-2-olate (CID 135050123) is sodium (Z)-1-di(propan-2-yloxy)phosphoryl-4-tributylstannylbut-1-en-2-olate.
What is the SMILES notation for sodium (Z)-1-di(propan-2-yloxy)phosphoryl-4-tributylstannylbut-1-en-2-olate?
The canonical SMILES for sodium (Z)-1-di(propan-2-yloxy)phosphoryl-4-tributylstannylbut-1-en-2-olate is CCCC[Sn](CCCC)(CCCC)CC/C([O-])=C/P(=O)(OC(C)C)OC(C)C.[Na+].
What is the InChIKey of sodium (Z)-1-di(propan-2-yloxy)phosphoryl-4-tributylstannylbut-1-en-2-olate?
The InChIKey is WJOXCGSWZDRGIN-FOPLZSIXSA-M. The full InChI is InChI=1S/C10H20O4P.3C4H9.Na.Sn/c1-6-10(11)7-15(12,13-8(2)3)14-9(4)5;3*1-3-4-2;;/h7-9,11H,1,6H2,2-5H3;3*1,3-4H2,2H3;;/q;;;;+1;/p-1/b10-7-;;;;;.
What are the key properties of sodium (Z)-1-di(propan-2-yloxy)phosphoryl-4-tributylstannylbut-1-en-2-olate?
sodium (Z)-1-di(propan-2-yloxy)phosphoryl-4-tributylstannylbut-1-en-2-olate has a molecular weight of 547.28 g/mol, XLogP of 4.47, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-1-di(propan-2-yloxy)phosphoryl-4-tributylstannylbut-1-en-2-olate is sourced from PubChem (CID 135050123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).