CID 138964905

C11H8F3NO3PdSSi — CID 138964905

IUPAC—
SMILESO=S(=O)([O-])C(F)(F)F.[Pd+2].[c-]1ccccc1[Si]c1ccc[nH]1
InChIInChI=1S/C10H8NSi.CHF3O3S.Pd/c1-2-5-9(6-3-1)12-10-7-4-8-11-10;2-1(3,4)8(5,6)7;/h1-5,7-8,11H;(H,5,6,7);/q-1;;+2/p-1
InChIKeyKVWJVEKFCJTSBJ-UHFFFAOYSA-M
MW425.76 g/mol
LogP0.52
Rot. Bonds2

About CID 138964905

CID 138964905 (PubChem CID 138964905) has the molecular formula C11H8F3NO3PdSSi and a molecular weight of 425.76 g/mol.

Molecular Properties

Compound NameCID 138964905
PubChem CID138964905
Molecular FormulaC11H8F3NO3PdSSi
Molecular Weight425.76 g/mol
Exact Mass424.90
IUPAC Name—
SMILESO=S(=O)([O-])C(F)(F)F.[Pd+2].[c-]1ccccc1[Si]c1ccc[nH]1
InChIInChI=1S/C10H8NSi.CHF3O3S.Pd/c1-2-5-9(6-3-1)12-10-7-4-8-11-10;2-1(3,4)8(5,6)7;/h1-5,7-8,11H;(H,5,6,7);/q-1;;+2/p-1
InChIKeyKVWJVEKFCJTSBJ-UHFFFAOYSA-M
XLogP0.52
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.76
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze CID 138964905 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 138964905?
The IUPAC name of CID 138964905 (CID 138964905) is not available.
What is the SMILES notation for CID 138964905?
The canonical SMILES for CID 138964905 is O=S(=O)([O-])C(F)(F)F.[Pd+2].[c-]1ccccc1[Si]c1ccc[nH]1.
What is the InChIKey of CID 138964905?
The InChIKey is KVWJVEKFCJTSBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8NSi.CHF3O3S.Pd/c1-2-5-9(6-3-1)12-10-7-4-8-11-10;2-1(3,4)8(5,6)7;/h1-5,7-8,11H;(H,5,6,7);/q-1;;+2/p-1.
What are the key properties of CID 138964905?
CID 138964905 has a molecular weight of 425.76 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 138964905 is sourced from PubChem (CID 138964905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).