tris(2,3-dihydroxypropyl phosphate);bis(iron(3+))

C9H21Fe2O18P3 — CID 14208876

IUPACtris(2,3-dihydroxypropyl phosphate);bis(iron(3+))
SMILESO=P([O-])([O-])OCC(O)CO.O=P([O-])([O-])OCC(O)CO.O=P([O-])([O-])OCC(O)CO.[Fe+3].[Fe+3]
InChIInChI=1S/3C3H9O6P.2Fe/c3*4-1-3(5)2-9-10(6,7)8;;/h3*3-5H,1-2H2,(H2,6,7,8);;/q;;;2*+3/p-6
InChIKeyAORRAZSRUFKDBZ-UHFFFAOYSA-H
MW621.86 g/mol
LogP-8.45
Rot. Bonds12

About tris(2,3-dihydroxypropyl phosphate);bis(iron(3+))

tris(2,3-dihydroxypropyl phosphate);bis(iron(3+)) (PubChem CID 14208876) has the molecular formula C9H21Fe2O18P3 and a molecular weight of 621.86 g/mol. Its IUPAC name is tris(2,3-dihydroxypropyl phosphate);bis(iron(3+)).

Molecular Properties

Compound Nametris(2,3-dihydroxypropyl phosphate);bis(iron(3+))
PubChem CID14208876
Molecular FormulaC9H21Fe2O18P3
Molecular Weight621.86 g/mol
Exact Mass621.86
IUPAC Nametris(2,3-dihydroxypropyl phosphate);bis(iron(3+))
SMILESO=P([O-])([O-])OCC(O)CO.O=P([O-])([O-])OCC(O)CO.O=P([O-])([O-])OCC(O)CO.[Fe+3].[Fe+3]
InChIInChI=1S/3C3H9O6P.2Fe/c3*4-1-3(5)2-9-10(6,7)8;;/h3*3-5H,1-2H2,(H2,6,7,8);;/q;;;2*+3/p-6
InChIKeyAORRAZSRUFKDBZ-UHFFFAOYSA-H
XLogP-8.45
TPSA338.64 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500621.86
LogP ≤ 5-8.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(2,3-dihydroxypropyl phosphate);bis(iron(3+))?
The IUPAC name of tris(2,3-dihydroxypropyl phosphate);bis(iron(3+)) (CID 14208876) is tris(2,3-dihydroxypropyl phosphate);bis(iron(3+)).
What is the SMILES notation for tris(2,3-dihydroxypropyl phosphate);bis(iron(3+))?
The canonical SMILES for tris(2,3-dihydroxypropyl phosphate);bis(iron(3+)) is O=P([O-])([O-])OCC(O)CO.O=P([O-])([O-])OCC(O)CO.O=P([O-])([O-])OCC(O)CO.[Fe+3].[Fe+3].
What is the InChIKey of tris(2,3-dihydroxypropyl phosphate);bis(iron(3+))?
The InChIKey is AORRAZSRUFKDBZ-UHFFFAOYSA-H. The full InChI is InChI=1S/3C3H9O6P.2Fe/c3*4-1-3(5)2-9-10(6,7)8;;/h3*3-5H,1-2H2,(H2,6,7,8);;/q;;;2*+3/p-6.
What are the key properties of tris(2,3-dihydroxypropyl phosphate);bis(iron(3+))?
tris(2,3-dihydroxypropyl phosphate);bis(iron(3+)) has a molecular weight of 621.86 g/mol, XLogP of -8.45, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3-dihydroxypropyl phosphate);bis(iron(3+)) is sourced from PubChem (CID 14208876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).