CID 87920597

C18H18AsF3NO2S — CID 87920597

IUPAC—
SMILESCCOC(=O)Nc1ccc([As]Cc2ccc(SC)cc2)cc1C(F)(F)F
InChIInChI=1S/C18H18AsF3NO2S/c1-3-25-17(24)23-16-9-6-13(10-15(16)18(20,21)22)19-11-12-4-7-14(26-2)8-5-12/h4-10H,3,11H2,1-2H3,(H,23,24)
InChIKeyXXFITJAJSLGQTP-UHFFFAOYSA-N
MW444.33 g/mol
LogP4.53
Rot. Bonds6

About CID 87920597

CID 87920597 (PubChem CID 87920597) has the molecular formula C18H18AsF3NO2S and a molecular weight of 444.33 g/mol.

Molecular Properties

Compound NameCID 87920597
PubChem CID87920597
Molecular FormulaC18H18AsF3NO2S
Molecular Weight444.33 g/mol
Exact Mass444.02
IUPAC Name—
SMILESCCOC(=O)Nc1ccc([As]Cc2ccc(SC)cc2)cc1C(F)(F)F
InChIInChI=1S/C18H18AsF3NO2S/c1-3-25-17(24)23-16-9-6-13(10-15(16)18(20,21)22)19-11-12-4-7-14(26-2)8-5-12/h4-10H,3,11H2,1-2H3,(H,23,24)
InChIKeyXXFITJAJSLGQTP-UHFFFAOYSA-N
XLogP4.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 87920597 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 87920597?
The IUPAC name of CID 87920597 (CID 87920597) is not available.
What is the SMILES notation for CID 87920597?
The canonical SMILES for CID 87920597 is CCOC(=O)Nc1ccc([As]Cc2ccc(SC)cc2)cc1C(F)(F)F.
What is the InChIKey of CID 87920597?
The InChIKey is XXFITJAJSLGQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18AsF3NO2S/c1-3-25-17(24)23-16-9-6-13(10-15(16)18(20,21)22)19-11-12-4-7-14(26-2)8-5-12/h4-10H,3,11H2,1-2H3,(H,23,24).
What are the key properties of CID 87920597?
CID 87920597 has a molecular weight of 444.33 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87920597 is sourced from PubChem (CID 87920597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).