tris(2-chloroacetate);iron(3+)

C6H6Cl3FeO6 — CID 54761770

IUPACtris(2-chloroacetate);iron(3+)
SMILESO=C([O-])CCl.O=C([O-])CCl.O=C([O-])CCl.[Fe+3]
InChIInChI=1S/3C2H3ClO2.Fe/c3*3-1-2(4)5;/h3*1H2,(H,4,5);/q;;;+3/p-3
InChIKeyBOJRAJLPHVPVAU-UHFFFAOYSA-K
MW336.31 g/mol
LogP-3.08
Rot. Bonds3

About tris(2-chloroacetate);iron(3+)

tris(2-chloroacetate);iron(3+) (PubChem CID 54761770) has the molecular formula C6H6Cl3FeO6 and a molecular weight of 336.31 g/mol. Its IUPAC name is tris(2-chloroacetate);iron(3+).

Molecular Properties

Compound Nametris(2-chloroacetate);iron(3+)
PubChem CID54761770
Molecular FormulaC6H6Cl3FeO6
Molecular Weight336.31 g/mol
Exact Mass334.86
IUPAC Nametris(2-chloroacetate);iron(3+)
SMILESO=C([O-])CCl.O=C([O-])CCl.O=C([O-])CCl.[Fe+3]
InChIInChI=1S/3C2H3ClO2.Fe/c3*3-1-2(4)5;/h3*1H2,(H,4,5);/q;;;+3/p-3
InChIKeyBOJRAJLPHVPVAU-UHFFFAOYSA-K
XLogP-3.08
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 5-3.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

beryllium bis(2-chloroacetate)
CID 146405283
potassium;sodium;bis(2-chloroacetate)
CID 157286926
magnesium;2-chloroacetate;chloride
CID 18003403
azanide;2-chloroacetate;cobalt(3+);nitric acid
CID 54603513
magnesium;2-chloroacetate;prop-2-enoate
CID 22987449
3-chloro-2-oxopropanoate
CID 51409882
dichloromethane;palladium(2+);diacetate
CID 175069770
sodium;2-chloroacetate;1,4-dinitrobenzene
CID 88733321
azanium;iron(3+);bis(propanedioate)
CID 160868163
tetrakis(2-chloroacetate);tetrakis(cobalt(3+));tris(dichloromethane);tetrakis(oxygen(2-));tetrakis(pyridine)
CID 139049867
2-chloroacetate;triphenylstannanylium
CID 10225423
2-chloroacetate;(4-hydroxyphenyl)azanium
CID 139083952

Frequently Asked Questions

What is the IUPAC name of tris(2-chloroacetate);iron(3+)?
The IUPAC name of tris(2-chloroacetate);iron(3+) (CID 54761770) is tris(2-chloroacetate);iron(3+).
What is the SMILES notation for tris(2-chloroacetate);iron(3+)?
The canonical SMILES for tris(2-chloroacetate);iron(3+) is O=C([O-])CCl.O=C([O-])CCl.O=C([O-])CCl.[Fe+3].
What is the InChIKey of tris(2-chloroacetate);iron(3+)?
The InChIKey is BOJRAJLPHVPVAU-UHFFFAOYSA-K. The full InChI is InChI=1S/3C2H3ClO2.Fe/c3*3-1-2(4)5;/h3*1H2,(H,4,5);/q;;;+3/p-3.
What are the key properties of tris(2-chloroacetate);iron(3+)?
tris(2-chloroacetate);iron(3+) has a molecular weight of 336.31 g/mol, XLogP of -3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-chloroacetate);iron(3+) is sourced from PubChem (CID 54761770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).