diethyl hydrogen phosphate;scandium

C4H11O4PSc — CID 54607585

IUPACdiethyl hydrogen phosphate;scandium
SMILESCCOP(=O)(O)OCC.[Sc]
InChIInChI=1S/C4H11O4P.Sc/c1-3-7-9(5,6)8-4-2;/h3-4H2,1-2H3,(H,5,6);
InChIKeyQQTJNRNZEIROMN-UHFFFAOYSA-N
MW199.06 g/mol
LogP1.16
Rot. Bonds4

About diethyl hydrogen phosphate;scandium

diethyl hydrogen phosphate;scandium (PubChem CID 54607585) has the molecular formula C4H11O4PSc and a molecular weight of 199.06 g/mol. Its IUPAC name is diethyl hydrogen phosphate;scandium.

Molecular Properties

Compound Namediethyl hydrogen phosphate;scandium
PubChem CID54607585
Molecular FormulaC4H11O4PSc
Molecular Weight199.06 g/mol
Exact Mass199.00
IUPAC Namediethyl hydrogen phosphate;scandium
SMILESCCOP(=O)(O)OCC.[Sc]
InChIInChI=1S/C4H11O4P.Sc/c1-3-7-9(5,6)8-4-2;/h3-4H2,1-2H3,(H,5,6);
InChIKeyQQTJNRNZEIROMN-UHFFFAOYSA-N
XLogP1.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.06
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl hydrogen phosphate;scandium?
The IUPAC name of diethyl hydrogen phosphate;scandium (CID 54607585) is diethyl hydrogen phosphate;scandium.
What is the SMILES notation for diethyl hydrogen phosphate;scandium?
The canonical SMILES for diethyl hydrogen phosphate;scandium is CCOP(=O)(O)OCC.[Sc].
What is the InChIKey of diethyl hydrogen phosphate;scandium?
The InChIKey is QQTJNRNZEIROMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11O4P.Sc/c1-3-7-9(5,6)8-4-2;/h3-4H2,1-2H3,(H,5,6);.
What are the key properties of diethyl hydrogen phosphate;scandium?
diethyl hydrogen phosphate;scandium has a molecular weight of 199.06 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl hydrogen phosphate;scandium is sourced from PubChem (CID 54607585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).