acetic acid;triiodosamarium

C2H4I3O2Sm — CID 174886027

IUPACacetic acid;triiodosamarium
SMILESCC(=O)O.I[Sm](I)I
InChIInChI=1S/C2H4O2.3HI.Sm/c1-2(3)4;;;;/h1H3,(H,3,4);3*1H;/q;;;;+3/p-3
InChIKeySRQNSGIUCVWCGJ-UHFFFAOYSA-K
MW591.12 g/mol
LogP2.75
Rot. Bonds

About acetic acid;triiodosamarium

acetic acid;triiodosamarium (PubChem CID 174886027) has the molecular formula C2H4I3O2Sm and a molecular weight of 591.12 g/mol. Its IUPAC name is acetic acid;triiodosamarium.

Molecular Properties

Compound Nameacetic acid;triiodosamarium
PubChem CID174886027
Molecular FormulaC2H4I3O2Sm
Molecular Weight591.12 g/mol
Exact Mass592.65
IUPAC Nameacetic acid;triiodosamarium
SMILESCC(=O)O.I[Sm](I)I
InChIInChI=1S/C2H4O2.3HI.Sm/c1-2(3)4;;;;/h1H3,(H,3,4);3*1H;/q;;;;+3/p-3
InChIKeySRQNSGIUCVWCGJ-UHFFFAOYSA-K
XLogP2.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.12
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze acetic acid;triiodosamarium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

C2H6MgO3
CID 45051722
acetic acid
CID 158444727
acetic acid;stibane
CID 173054099
acetic acid;methanol
CID 173388753
acetic acid;ethane
CID 173226324
acetic acid;ethane
CID 173070051
acetic acid;cobalt
CID 54602348
acetic acid;nickel(2+)
CID 22169473
acetic acid;tris(yttrium)
CID 59994727
acetic acid;cobalt
CID 59294242
acetic acid;ruthenium
CID 175502908
acetic acid;vanadium
CID 173443465

Frequently Asked Questions

What is the IUPAC name of acetic acid;triiodosamarium?
The IUPAC name of acetic acid;triiodosamarium (CID 174886027) is acetic acid;triiodosamarium.
What is the SMILES notation for acetic acid;triiodosamarium?
The canonical SMILES for acetic acid;triiodosamarium is CC(=O)O.I[Sm](I)I.
What is the InChIKey of acetic acid;triiodosamarium?
The InChIKey is SRQNSGIUCVWCGJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C2H4O2.3HI.Sm/c1-2(3)4;;;;/h1H3,(H,3,4);3*1H;/q;;;;+3/p-3.
What are the key properties of acetic acid;triiodosamarium?
acetic acid;triiodosamarium has a molecular weight of 591.12 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;triiodosamarium is sourced from PubChem (CID 174886027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).