CID 87791047

C7H6AsCl2NO2S — CID 87791047

IUPAC—
SMILESCNS(=O)(=O)c1cc(Cl)c([As])cc1Cl
InChIInChI=1S/C7H6AsCl2NO2S/c1-11-14(12,13)7-3-5(9)4(8)2-6(7)10/h2-3,11H,1H3
InChIKeyJZEIGZLLLJZPMR-UHFFFAOYSA-N
MW314.03 g/mol
LogP0.70
Rot. Bonds2

About CID 87791047

CID 87791047 (PubChem CID 87791047) has the molecular formula C7H6AsCl2NO2S and a molecular weight of 314.03 g/mol.

Molecular Properties

Compound NameCID 87791047
PubChem CID87791047
Molecular FormulaC7H6AsCl2NO2S
Molecular Weight314.03 g/mol
Exact Mass312.87
IUPAC Name—
SMILESCNS(=O)(=O)c1cc(Cl)c([As])cc1Cl
InChIInChI=1S/C7H6AsCl2NO2S/c1-11-14(12,13)7-3-5(9)4(8)2-6(7)10/h2-3,11H,1H3
InChIKeyJZEIGZLLLJZPMR-UHFFFAOYSA-N
XLogP0.70
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.03
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87791047?
The IUPAC name of CID 87791047 (CID 87791047) is not available.
What is the SMILES notation for CID 87791047?
The canonical SMILES for CID 87791047 is CNS(=O)(=O)c1cc(Cl)c([As])cc1Cl.
What is the InChIKey of CID 87791047?
The InChIKey is JZEIGZLLLJZPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6AsCl2NO2S/c1-11-14(12,13)7-3-5(9)4(8)2-6(7)10/h2-3,11H,1H3.
What are the key properties of CID 87791047?
CID 87791047 has a molecular weight of 314.03 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87791047 is sourced from PubChem (CID 87791047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).